1.0 2016-05-19 04:43:05 UTC 2026-08-31 20:52:33 UTC 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 SmallMolecule 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. PMT [2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxoallyl]oxy]ethyl][3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxoallyl]oxy]propyl]dimethylammonium C35H46N5O4 600.783 600.354431401 (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 (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 78181-99-4 [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=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+ LOIBKNKBFZKAQY-AMLXCYGQSA-N Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Cinnamic acid esters Amino acids and derivatives Aniline and substituted anilines Carbonyl compounds Dialkylarylamines Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Nitriles Organic cations Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Alpha,beta-unsaturated carboxylic ester Amine Amino acid or derivatives Aniline or substituted anilines Aromatic homomonocyclic compound Benzenoid Carbonitrile Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Dialkylarylamine Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monocyclic benzene moiety Nitrile Organic cation Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Quaternary ammonium salt Tertiary aliphatic/aromatic amine Tertiary amine Tetraalkylammonium salt Aromatic homomonocyclic compounds Detected and Not Quantified logp 6.2 logp 1.73 ALOGPS logs -5.95 ALOGPS solubility 7.11e-04 g/l ALOGPS logp 2.04 ChemAxon pka_strongest_basic 5.61 ChemAxon iupac (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 ChemAxon average_mass 600.783 ChemAxon mono_mass 600.354431401 ChemAxon 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 ChemAxon formula C35H46N5O4 ChemAxon inchi 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+ ChemAxon inchikey LOIBKNKBFZKAQY-AMLXCYGQSA-N ChemAxon polar_surface_area 106.66 ChemAxon refractivity 190.45 ChemAxon polarizability 70.32 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 6 ChemAxon donor_count 0 ChemAxon physiological_charge 1 ChemAxon formal_charge 1 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7227645fa0> 6441373 4945549