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

Systemtic Name: methyl (3R)-2-[[3-(3-methylphenyl)-2-sulfanylidene-benzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate Openeye Name: methyl (3R)-2-[[3-(m-tolyl)-2-thioxo-benzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate CAS Name: (3R)-2-[[3-(3-methylphenyl)-2-sulfanylidene-1-benzimidazolyl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylic acid methyl ester IUPAC Name: methyl (3R)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate Traditional Name: (3R)-2-[[3-(m-tolyl)-2-thioxo-benzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylic acid methyl ester Formula: C26H26N3O2S+ MolecularWeight: 444.56854

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)N2C3=CC=CC=C3N(C2=S)C[NH+]4CC5=CC=CC=C5CC4C(=O)OC

Isomeric SMILES

CC1=CC(=CC=C1)N2C3=CC=CC=C3N(C2=S)C[NH+]4CC5=CC=CC=C5C[C@@H]4C(=O)OC

InChI

InChI=1S/C26H25N3O2S/c1-18-8-7-11-21(14-18)29-23-13-6-5-12-22(23)28(26(29)32)17-27-16-20-10-4-3-9-19(20)15-24(27)25(30)31-2/h3-14,24H,15-17H2,1-2H3/p+1/t24-/m1/s1