ethyl (3R)-1-[[3-(4-methylphenyl)-2-sulfanylidene-benzimidazol-1-yl]methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3R)-1-[[3-(4-methylphenyl)-2-sulfanylidene-benzimidazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3R)-1-[[3-(p-tolyl)-2-thioxo-benzimidazol-1-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3R)-1-[[3-(4-methylphenyl)-2-sulfanylidene-1-benzimidazolyl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3R)-1-[[3-(4-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3R)-1-[[3-(p-tolyl)-2-thioxo-benzimidazol-1-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C23H28N3O2S+ MolecularWeight: 410.55232

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CN2C3=CC=CC=C3N(C2=S)C4=CC=C(C=C4)C

Isomeric SMILES

CCOC(=O)[C@@H]1CCC[NH+](C1)CN2C3=CC=CC=C3N(C2=S)C4=CC=C(C=C4)C

InChI

InChI=1S/C23H27N3O2S/c1-3-28-22(27)18-7-6-14-24(15-18)16-25-20-8-4-5-9-21(20)26(23(25)29)19-12-10-17(2)11-13-19/h4-5,8-13,18H,3,6-7,14-16H2,1-2H3/p+1/t18-/m1/s1