4-(4-carboxylatophenyl)sulfanylbenzoate; hexadecyl(trimethyl)azanium

Systemtic Name: 4-(4-carboxylatophenyl)sulfanylbenzoate; hexadecyl(trimethyl)azanium Openeye Name: 4-(4-carboxylatophenyl)sulfanylbenzoate; hexadecyl(trimethyl)ammonium CAS Name: 4-[(4-carboxylatophenyl)thio]benzoate; hexadecyl(trimethyl)ammonium IUPAC Name: 4-(4-carboxylatophenyl)sulfanylbenzoate; hexadecyl(trimethyl)azanium Traditional Name: 4-[(4-carboxylatophenyl)thio]benzoate; cetyl(trimethyl)ammonium Formula: C66H100N2O8S2-2 MolecularWeight: 1113.6388

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.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)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.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/2C19H42N.2C14H10O4S/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;2*15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h2*5-19H2,1-4H3;2*1-8H,(H,15,16)(H,17,18)/q2*+1;;/p-4