methyl (3S)-2-[(2-methylsulfanylbenzimidazol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

Systemtic Name: methyl (3S)-2-[(2-methylsulfanylbenzimidazol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate Openeye Name: methyl (3S)-2-[(2-methylsulfanylbenzimidazol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate CAS Name: (3S)-2-[[2-(methylthio)-1-benzimidazolyl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylic acid methyl ester IUPAC Name: methyl (3S)-2-[(2-methylsulfanylbenzimidazol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate Traditional Name: (3S)-2-[[2-(methylthio)benzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylic acid methyl ester Formula: C20H22N3O2S+ MolecularWeight: 368.47258

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC2=CC=CC=C2C[NH+]1CN3C4=CC=CC=C4N=C3SC

Isomeric SMILES

COC(=O)[C@@H]1CC2=CC=CC=C2C[NH+]1CN3C4=CC=CC=C4N=C3SC

InChI

InChI=1S/C20H21N3O2S/c1-25-19(24)18-11-14-7-3-4-8-15(14)12-22(18)13-23-17-10-6-5-9-16(17)21-20(23)26-2/h3-10,18H,11-13H2,1-2H3/p+1/t18-/m0/s1