ethyl 1-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoyl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoyl]piperidine-4-carboxylate Openeye Name: ethyl 1-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]piperidine-4-carboxylate CAS Name: 1-[2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-oxoethyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]piperidine-4-carboxylate Traditional Name: 1-[2-[(1-oxidopyridin-1-ium-2-yl)thio]acetyl]isonipecotic acid ethyl ester Formula: C15H20N2O4S MolecularWeight: 324.3953

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C(=O)CSC2=CC=CC=[N+]2[O-]

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C(=O)CSC2=CC=CC=[N+]2[O-]

InChI

InChI=1S/C15H20N2O4S/c1-2-21-15(19)12-6-9-16(10-7-12)13(18)11-22-14-5-3-4-8-17(14)20/h3-5,8,12H,2,6-7,9-11H2,1H3