(2-hydroxy-3-sulphopropyl)dimethyl[3-[(1-oxododecyl)amino]propyl]ammonium hydroxide (CED0170506)

Record Information

Version

1.0

Creation Date

2016-06-03 13:17:01 UTC

Update Date

2026-03-26 20:45:49 UTC

Accession Number

CHEM045440

Identification

Common Name

(2-hydroxy-3-sulphopropyl)dimethyl[3-[(1-oxododecyl)amino]propyl]ammonium hydroxide

Class

Small Molecule

Description

(2-hydroxy-3-sulphopropyl)dimethyl[3-[(1-oxododecyl)amino]propyl]ammonium hydroxide belongs to the fatty amides, a subclass of fatty acyls within the organic compounds. This compound has the chemical formula C20H42N2O5S and an average molecular weight of 422.63 g/mol. The substance is identified in six recorded sources. These include household items such as watch chains and soap dispensers, as well as building and construction materials specifically found in ceilings. It is also associated with indoor air, drinking water and water supply, and the preparation of wine or sparkling wine. Recorded exposure routes for this compound include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-3-({3-[(1-hydroxydodecylidene)amino]propyl}dimethylazaniumyl)propane-1-sulfonic acid	Generator
2-Hydroxy-3-({3-[(1-hydroxydodecylidene)amino]propyl}dimethylazaniumyl)propane-1-sulphonate	Generator
2-Hydroxy-3-({3-[(1-hydroxydodecylidene)amino]propyl}dimethylazaniumyl)propane-1-sulphonic acid	Generator

Chemical Formula

C₂₀H₄₂N₂O₅S

Average Molecular Mass

422.630 g/mol

Monoisotopic Mass

422.281 g/mol

CAS Registry Number

19223-55-3

IUPAC Name

2-hydroxy-3-({3-[(1-hydroxydodecylidene)amino]propyl}dimethylazaniumyl)propane-1-sulfonate

Traditional Name

2-hydroxy-3-({3-[(1-hydroxydodecylidene)amino]propyl}dimethylammonio)propane-1-sulfonate

SMILES

CCCCCCCCCCCC(O)=NCCC[N+](C)(C)CC(O)CS([O-])(=O)=O

InChI Identifier

InChI=1S/C20H42N2O5S/c1-4-5-6-7-8-9-10-11-12-14-20(24)21-15-13-16-22(2,3)17-19(23)18-28(25,26)27/h19,23H,4-18H2,1-3H3,(H-,21,24,25,26,27)

InChI Key

IXOCGRPBILEGOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Quaternary ammonium salt
Tetraalkylammonium salt
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
1,2-aminoalcohol
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Amine
Alcohol
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.0014 g/L	ALOGPS
logP	1.11	ALOGPS
logP	-1.5	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	6.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.02 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	124.25 m³·mol⁻¹	ChemAxon
Polarizability	49.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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	splash10-05g0-1190500000-11149cf62ffadf389f13	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kg9-2790000000-3e22ecaf5dee52ba51e3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pb9-6950000000-df263aabb465cae45a14	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00e9-6110900000-07a9aef1bf15a53e3166	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001r-8940200000-c67626ae34e0c42890e3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9600000000-870eb16a8b01ae37629f	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2827.0	Log mg/kg	[1600:5000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
115	Drinking water	Drinking water & water supply	Not Available
495	Ceilings	Building & Construction	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
564	Soap Dispensers	Household cleaning & consumer products	Not Available
577	Watch Chains	Household items	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
602	Molluscicides	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	0.544945
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	3.11397
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	6.15009
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	218.445
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	291.623
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	252.699
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	695.116
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	36.667
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	27.0915
Click to view 3D structure	Macrophage scavenger receptor types I and II	P30204	Mus musculus	Predicted (SEA)	48.2665
Click to view 3D structure	Alkaline ceramidase 2	Q5QJU3	Humans	Predicted (SEA)	95.6767
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	19.4623
Click to view 3D structure	Phospholipase A2, membrane associated	P14555	Humans	Predicted (SEA)	230.2
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	1309.03
Click to view 3D structure	Ceramide transfer protein	Q9Y5P4	Humans	Predicted (SEA)	99.4135
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	16.8933
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	1635.3
Click to view 3D structure	Phospholipase A2, membrane associated	P31482	Mus musculus	Predicted (SEA)	68.1181
Click to view 3D structure	Phospholipase A2 group V	P39877	Humans	Predicted (SEA)	108.133
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	750.7
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	7.08428
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	666.623
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	192.988
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	134.835
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	185.982