4-(4-carboxylatophenyl)sulfanylbenzoate; hexadecyl-dimethyl-(phenylmethyl)azanium

Systemtic Name: 4-(4-carboxylatophenyl)sulfanylbenzoate; hexadecyl-dimethyl-(phenylmethyl)azanium Openeye Name: benzyl-hexadecyl-dimethyl-ammonium; 4-(4-carboxylatophenyl)sulfanylbenzoate CAS Name: 4-[(4-carboxylatophenyl)thio]benzoate; hexadecyl-dimethyl-(phenylmethyl)ammonium IUPAC Name: benzyl-hexadecyl-dimethylazanium; 4-(4-carboxylatophenyl)sulfanylbenzoate Traditional Name: benzyl-cetyl-dimethyl-ammonium; 4-[(4-carboxylatophenyl)thio]benzoate Formula: C78H108N2O8S2-2 MolecularWeight: 1265.83072

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.C1=CC(=CC=C1C(=O)[O-])SC2=CC=C(C=C2)C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])SC2=CC=C(C=C2)C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.C1=CC(=CC=C1C(=O)[O-])SC2=CC=C(C=C2)C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])SC2=CC=C(C=C2)C(=O)[O-]

InChI

InChI=1S/2C25H46N.2C14H10O4S/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;2*15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h2*17-19,21-22H,4-16,20,23-24H2,1-3H3;2*1-8H,(H,15,16)(H,17,18)/q2*+1;;/p-4