1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]-N-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]ethyl]-N,N-dimethyl-, chloride (CED0099299)

Record Information

Version

1.0

Creation Date

2016-05-19 04:43:05 UTC

Update Date

2026-08-31 20:52:33 UTC

SynCED ID

CED0099299

Secondary Accession Numbers

CHEM015082

Identification

Common Name

1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]-N-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]ethyl]-N,N-dimethyl-, chloride

Class

Small Molecule

Description

1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]-N-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]ethyl]-N,N-dimethyl-, chloride belongs to the cinnamic acid esters, a subclass of cinnamic acids and derivatives within the organic compounds. With an average molecular weight of 600.78 g/mol, 1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]-N-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]ethyl]-N,N-dimethyl-, chloride is a heavy molecule. This compound is characterized by the chemical formula C35H46N5O4. The substance has been identified in or released from 19 recorded sources across several sectors. Within aquatic systems and sediments, it is found in groundwater, surface water, seawater, and freshwater. It is also present in drinking water and water supply sources, including tap water, bottled water, and desalinated water. In the sector of wastewater, sanitation, and biosolids, the compound is detected in wastewater, unspecified wastewater, industrial wastewater, mine wastewater, and wastewater treatment effluent. Additionally, it is found in appliances, HVAC, and refrigerants, specifically in water heaters and water coolers. Other recorded sources include ballast water and bilge water from marine, shipping, and aquaculture activities, as well as irrigation water used in agriculture and land management, along with two other sectors. Recorded exposure routes for this compound include inhalation, oral, and touch.

Contaminant Type

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆N₅O₄

Average Molecular Mass

600.783 g/mol

Monoisotopic Mass

600.354 g/mol

CAS Registry Number

78181-99-4

IUPAC Name

(2-{[(2E)-2-cyano-2-{[4-(diethylamino)phenyl]methylidene}acetyl]oxy}ethyl)(3-{[(2E)-2-cyano-2-{[4-(diethylamino)phenyl]methylidene}acetyl]oxy}propyl)dimethylazanium

Traditional Name

(2-{[(2E)-2-cyano-2-{[4-(diethylamino)phenyl]methylidene}acetyl]oxy}ethyl)(3-{[(2E)-2-cyano-2-{[4-(diethylamino)phenyl]methylidene}acetyl]oxy}propyl)dimethylazanium

SMILES

[H]\C(=C(\C#N)C(=O)OCCC[N+](C)(C)CCOC(=O)C(\C#N)=C(/[H])C1=CC=C(C=C1)N(CC)CC)C1=CC=C(C=C1)N(CC)CC

InChI Identifier

InChI=1S/C35H46N5O4/c1-7-38(8-2)32-16-12-28(13-17-32)24-30(26-36)34(41)43-22-11-20-40(5,6)21-23-44-35(42)31(27-37)25-29-14-18-33(19-15-29)39(9-3)10-4/h12-19,24-25H,7-11,20-23H2,1-6H3/q+1/b30-24+,31-25+

InChI Key

LOIBKNKBFZKAQY-AMLXCYGQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Fatty acid ester
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tetraalkylammonium salt
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Quaternary ammonium salt
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Nitrile
Carbonitrile
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00071 g/L	ALOGPS
logP	1.73	ALOGPS
logP	2.04	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	5.61	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	106.66 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	190.45 m³·mol⁻¹	ChemAxon
Polarizability	70.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-0239233000-8d3ee0008448a191500d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01sa-3967030000-51807c4d39ffc71e4096	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f92-2942000000-92e240381e4cf33ce4d3	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
956.0 Log mg/kg [540:1700]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000003	Irrigation water?Irrigation water can serve as a vector for synthetic chemical contamination due to its potential exposure to agricultural inputs such as fertilizers, pesticides, and herbicides.	Agriculture & land management	Not Available
CEDs000027	Water Coolers?Water coolers can be a source of synthetic chemical contamination due to various materials used in their construction and operation.	Appliances, HVAC & refrigerants	Not Available
CEDs000043	Water heaters?Water heaters can be a source of synthetic chemical contamination primarily through the materials and coatings used in their construction.	Appliances, HVAC & refrigerants	Not Available
CEDs000050	Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.	Aquatic systems & sediments	Not Available
CEDs000051	Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.	Aquatic systems & sediments	Not Available
CEDs000052	Seawater?Seawater can serve as a significant reservoir for synthetic chemical contamination due to various industrial activities, including shipping, oil drilling, and coastal manufacturing.	Aquatic systems & sediments	Not Available
CEDs000053	Freshwater?Freshwater bodies, including rivers, lakes, and reservoirs, can serve as significant sources of synthetic chemical contamination due to various anthropogenic activities.	Aquatic systems & sediments	Not Available
CEDs000070	Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.	Automotive & urban infrastructure	Not Available
CEDs000088	Waterproofing sprays?Waterproofing sprays are synthetic chemical formulations designed to create a protective barrier against moisture on various surfaces, including fabrics, wood, and masonry.	Building & Construction	Not Available
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000116	Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.	Drinking water & water supply	Not Available
CEDs000117	Bottled water?Bottled water, while perceived as a safe and convenient alternative to tap water, can be a source of synthetic chemical contamination.	Drinking water & water supply	Not Available
CEDs000118	Desalinated water?Desalinated water, produced through processes such as reverse osmosis or distillation, is increasingly utilized to meet freshwater demands in various regions.	Drinking water & water supply	Not Available
CEDs000181	Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.	Marine, shipping & aquaculture	Not Available
CEDs000182	Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.	Marine, shipping & aquaculture	Not Available
CEDs000468	Industrial wastewater?Industrial wastewater is a byproduct generated during various manufacturing and processing activities, which often contains a complex mixture of organic and inorganic synthetic chemicals.	Wastewater, sanitation & biosolids	Not Available
CEDs000470	Wastewater treatment effluent?Wastewater treatment effluent is the liquid byproduct discharged from the treatment processes designed to remove contaminants from wastewater.	Wastewater, sanitation & biosolids	Not Available
CEDs000475	Mine wastewater?Mine wastewater refers to the liquid waste generated during the extraction and processing of minerals.	Wastewater, sanitation & biosolids	Not Available
CEDs000477	Wastewater, unspecified?Wastewater refers to water that has been adversely affected in quality by anthropogenic influence, typically through domestic, industrial, or agricultural activities.	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Monocarboxylate transporter 1	P53987	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.322 Applicability Domain 0.569 Statistical Significance 4.00e-05 Supporting Reference Compounds 4 E-value 0.311397
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.297 Low confidence Statistical Significance 0.2124 Supporting Reference Compounds 1301 E-value 1653.67
Click to view 3D structure	G-protein coupled receptor 35	Q9HC97	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.327 Statistical Significance 0.0079 Supporting Reference Compounds 115 E-value 61.8123
Click to view 3D structure	Cyclic nucleotide-gated channel alpha-1	Q00194	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.304 Statistical Significance 0.0015 Supporting Reference Compounds 2 E-value 12.0666
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15B	Q8K4F2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.422 Statistical Significance 9.70e-04 Supporting Reference Compounds 2 E-value 7.55137
Click to view 3D structure	Large T antigen	P03070	Simian virus 40	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.274 Low confidence Statistical Significance 0.0186 Supporting Reference Compounds 78 E-value 144.877
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.254 Low confidence Statistical Significance 0.2231 Supporting Reference Compounds 385 E-value 1736.5
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.254 Low confidence Statistical Significance 0.1787 Supporting Reference Compounds 310 E-value 1391.4
Click to view 3D structure	Sterol carrier protein 2	P22307	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.238 Low confidence Statistical Significance 0.0037 Supporting Reference Compounds 1 E-value 28.7264
Click to view 3D structure	Monocarboxylate transporter 1	P53985	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.333 Statistical Significance 0.0171 Supporting Reference Compounds 26 E-value 133.122
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.254 Low confidence Statistical Significance 0.1866 Supporting Reference Compounds 297 E-value 1452.36
Click to view 3D structure	Sphingomyelin phosphodiesterase 2	O70572	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.235 Low confidence Statistical Significance 0.0042 Supporting Reference Compounds 1 E-value 32.541
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.241 Low confidence Statistical Significance 0.1988 Supporting Reference Compounds 266 E-value 1547.49
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.236 Low confidence Statistical Significance 0.2995 Supporting Reference Compounds 373 E-value 2331.97
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.25 Low confidence Statistical Significance 0.2752 Supporting Reference Compounds 296 E-value 2142.41
Click to view 3D structure	Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	Q9GZU7	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.267 Low confidence Statistical Significance 0.1454 Supporting Reference Compounds 128 E-value 1131.69
Click to view 3D structure	Pancreatic alpha-amylase	P00689	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.227 Low confidence Statistical Significance 0.0059 Supporting Reference Compounds 2 E-value 45.7753
Click to view 3D structure	Chorismate synthase	P0A2Y6	Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.275 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 2 E-value 9.49761
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.422 Statistical Significance 0.0938 Supporting Reference Compounds 78 E-value 730.304
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.286 Low confidence Statistical Significance 0.8406 Supporting Reference Compounds 1245 E-value 6543.69
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.261 Low confidence Statistical Significance 0.6665 Supporting Reference Compounds 733 E-value 5188.57
Click to view 3D structure	Voltage-dependent T-type calcium channel subunit alpha-1H	O95180	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.272 Low confidence Statistical Significance 0.2239 Supporting Reference Compounds 90 E-value 1742.81
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	Q5XJA0	Danio rerio	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 5.40e-04 Supporting Reference Compounds 1 E-value 4.20386
Click to view 3D structure	Ubiquitin-conjugating enzyme E2 N	P61088	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.239 Low confidence Statistical Significance 0.035 Supporting Reference Compounds 46 E-value 272.239
Click to view 3D structure	Bcl-2-related protein A1	Q07440	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.239 Low confidence Statistical Significance 0.0184 Supporting Reference Compounds 32 E-value 143.087