ethyl (3R)-2-[(4-methylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

Systemtic Name: ethyl (3R)-2-[(4-methylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate Openeye Name: ethyl (3R)-2-[(4-methylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate CAS Name: (3R)-2-[[4-(methylthio)phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylic acid ethyl ester IUPAC Name: ethyl (3R)-2-[(4-methylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate Traditional Name: (3R)-2-[4-(methylthio)benzyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylic acid ethyl ester Formula: C20H24NO2S+ MolecularWeight: 342.47506

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CC2=CC=CC=C2C[NH+]1CC3=CC=C(C=C3)SC

Isomeric SMILES

CCOC(=O)[C@H]1CC2=CC=CC=C2C[NH+]1CC3=CC=C(C=C3)SC

InChI

InChI=1S/C20H23NO2S/c1-3-23-20(22)19-12-16-6-4-5-7-17(16)14-21(19)13-15-8-10-18(24-2)11-9-15/h4-11,19H,3,12-14H2,1-2H3/p+1/t19-/m1/s1