ethyl 1-[6-(4-methylsulfanylphenyl)-3-[(1-oxidanylcyclohexyl)methylcarbamoyl]pyridin-1-ium-2-yl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[6-(4-methylsulfanylphenyl)-3-[(1-oxidanylcyclohexyl)methylcarbamoyl]pyridin-1-ium-2-yl]piperidine-4-carboxylate Openeye Name: ethyl 1-[3-[(1-hydroxycyclohexyl)methylcarbamoyl]-6-(4-methylsulfanylphenyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate CAS Name: 1-[3-[[(1-hydroxycyclohexyl)methylamino]-oxomethyl]-6-[4-(methylthio)phenyl]-2-pyridin-1-iumyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[3-[(1-hydroxycyclohexyl)methylcarbamoyl]-6-(4-methylsulfanylphenyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate Traditional Name: 1-[3-[(1-hydroxycyclohexyl)methylcarbamoyl]-6-[4-(methylthio)phenyl]pyridin-1-ium-2-yl]isonipecotic acid ethyl ester Formula: C28H38N3O4S+ MolecularWeight: 512.68402

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C2=C(C=CC(=[NH+]2)C3=CC=C(C=C3)SC)C(=O)NCC4(CCCCC4)O

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C2=C(C=CC(=[NH+]2)C3=CC=C(C=C3)SC)C(=O)NCC4(CCCCC4)O

InChI

InChI=1S/C28H37N3O4S/c1-3-35-27(33)21-13-17-31(18-14-21)25-23(26(32)29-19-28(34)15-5-4-6-16-28)11-12-24(30-25)20-7-9-22(36-2)10-8-20/h7-12,21,34H,3-6,13-19H2,1-2H3,(H,29,32)/p+1