4-(4-carboxyphenyl)sulfanylbenzoate; 1-hexadecylpyridin-1-ium

Systemtic Name: 4-(4-carboxyphenyl)sulfanylbenzoate; 1-hexadecylpyridin-1-ium Openeye Name: 4-(4-carboxyphenyl)sulfanylbenzoate; 1-hexadecylpyridin-1-ium CAS Name: 4-[(4-carboxyphenyl)thio]benzoate; 1-hexadecylpyridin-1-ium IUPAC Name: 4-(4-carboxyphenyl)sulfanylbenzoate; 1-hexadecylpyridin-1-ium Traditional Name: 4-[(4-carboxyphenyl)thio]benzoate; 1-cetylpyridin-1-ium Formula: C49H56NO8S2- MolecularWeight: 851.10084

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+]1=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+]1=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/C21H38N.2C14H10O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;2*15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h15,17-18,20-21H,2-14,16,19H2,1H3;2*1-8H,(H,15,16)(H,17,18)/q+1;;/p-2