methyl (2S)-1-[6-(4-methylsulfanylphenyl)-2-(4-oxidanylpiperidin-1-yl)pyridin-1-ium-3-yl]carbonylpyrrolidine-2-carboxylate

Systemtic Name: methyl (2S)-1-[6-(4-methylsulfanylphenyl)-2-(4-oxidanylpiperidin-1-yl)pyridin-1-ium-3-yl]carbonylpyrrolidine-2-carboxylate Openeye Name: methyl (2S)-1-[2-(4-hydroxy-1-piperidyl)-6-(4-methylsulfanylphenyl)pyridin-1-ium-3-carbonyl]pyrrolidine-2-carboxylate CAS Name: (2S)-1-[[2-(4-hydroxy-1-piperidinyl)-6-[4-(methylthio)phenyl]-3-pyridin-1-iumyl]-oxomethyl]-2-pyrrolidinecarboxylic acid methyl ester IUPAC Name: methyl (2S)-1-[2-(4-hydroxypiperidin-1-yl)-6-(4-methylsulfanylphenyl)pyridin-1-ium-3-carbonyl]pyrrolidine-2-carboxylate Traditional Name: (2S)-1-[2-(4-hydroxypiperidino)-6-[4-(methylthio)phenyl]pyridin-1-ium-3-carbonyl]pyrrolidine-2-carboxylic acid methyl ester Formula: C24H30N3O4S+ MolecularWeight: 456.5777

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CCCN1C(=O)C2=C([NH+]=C(C=C2)C3=CC=C(C=C3)SC)N4CCC(CC4)O

Isomeric SMILES

COC(=O)[C@@H]1CCCN1C(=O)C2=C([NH+]=C(C=C2)C3=CC=C(C=C3)SC)N4CCC(CC4)O

InChI

InChI=1S/C24H29N3O4S/c1-31-24(30)21-4-3-13-27(21)23(29)19-9-10-20(16-5-7-18(32-2)8-6-16)25-22(19)26-14-11-17(28)12-15-26/h5-10,17,21,28H,3-4,11-15H2,1-2H3/p+1/t21-/m0/s1