ethyl (3S)-1-[[3-(2-methylphenyl)-2-sulfanylidene-imidazol-1-yl]methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[[3-(2-methylphenyl)-2-sulfanylidene-imidazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[[3-(o-tolyl)-2-thioxo-imidazol-1-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[3-(2-methylphenyl)-2-sulfanylidene-1-imidazolyl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[[3-(2-methylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[[3-(o-tolyl)-2-thioxo-4-imidazolin-1-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C19H26N3O2S+ MolecularWeight: 360.49364

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CN2C=CN(C2=S)C3=CC=CC=C3C

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C=CN(C2=S)C3=CC=CC=C3C

InChI

InChI=1S/C19H25N3O2S/c1-3-24-18(23)16-8-6-10-20(13-16)14-21-11-12-22(19(21)25)17-9-5-4-7-15(17)2/h4-5,7,9,11-12,16H,3,6,8,10,13-14H2,1-2H3/p+1/t16-/m0/s1