4-(4-carboxyphenyl)sulfonylbenzoate; hexadecyl-dimethyl-(phenylmethyl)azanium

Systemtic Name: 4-(4-carboxyphenyl)sulfonylbenzoate; hexadecyl-dimethyl-(phenylmethyl)azanium Openeye Name: benzyl-hexadecyl-dimethyl-ammonium; 4-(4-carboxyphenyl)sulfonylbenzoate CAS Name: 4-(4-carboxyphenyl)sulfonylbenzoate; hexadecyl-dimethyl-(phenylmethyl)ammonium IUPAC Name: benzyl-hexadecyl-dimethylazanium; 4-(4-carboxyphenyl)sulfonylbenzoate Traditional Name: benzyl-cetyl-dimethyl-ammonium; 4-(4-carboxyphenyl)sulfonylbenzoate Formula: C39H55NO6S MolecularWeight: 665.9221

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H46N.C14H10O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1-8H,(H,15,16)(H,17,18)/q+1;/p-1