3,4-bis(chloranyl)benzoate; hexadecyl-bis(2-hydroxyethyl)-methyl-azanium

Systemtic Name: 3,4-bis(chloranyl)benzoate; hexadecyl-bis(2-hydroxyethyl)-methyl-azanium Openeye Name: 3,4-dichlorobenzoate; hexadecyl-bis(2-hydroxyethyl)-methyl-ammonium CAS Name: 3,4-dichlorobenzoate; hexadecyl-bis(2-hydroxyethyl)-methylammonium IUPAC Name: 3,4-dichlorobenzoate; hexadecyl-bis(2-hydroxyethyl)-methylazanium Traditional Name: cetyl-bis(2-hydroxyethyl)-methyl-ammonium; 3,4-dichlorobenzoate Formula: C28H49Cl2NO4 MolecularWeight: 534.59896

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(CCO)CCO.C1=CC(=C(C=C1C(=O)[O-])Cl)Cl

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(CCO)CCO.C1=CC(=C(C=C1C(=O)[O-])Cl)Cl

InChI

InChI=1S/C21H46NO2.C7H4Cl2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2,18-20-23)19-21-24;8-5-2-1-4(7(10)11)3-6(5)9/h23-24H,3-21H2,1-2H3;1-3H,(H,10,11)/q+1;/p-1