4-(4-carboxyphenyl)sulfanylbenzoate; ethyl-hexadecyl-dimethyl-azanium

Systemtic Name: 4-(4-carboxyphenyl)sulfanylbenzoate; ethyl-hexadecyl-dimethyl-azanium Openeye Name: 4-(4-carboxyphenyl)sulfanylbenzoate; ethyl-hexadecyl-dimethyl-ammonium CAS Name: 4-[(4-carboxyphenyl)thio]benzoate; ethyl-hexadecyl-dimethylammonium IUPAC Name: 4-(4-carboxyphenyl)sulfanylbenzoate; ethyl-hexadecyl-dimethylazanium Traditional Name: 4-[(4-carboxyphenyl)thio]benzoate; cetyl-ethyl-dimethyl-ammonium Formula: C48H62NO8S2- MolecularWeight: 845.13778

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(C)CC.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)CC.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/C20H44N.2C14H10O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;2*15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h5-20H2,1-4H3;2*1-8H,(H,15,16)(H,17,18)/q+1;;/p-2