ethyl 1-(1-oxidanidylpyridin-1-ium-3-yl)carbonyl-4-(3-phenylpropyl)piperidine-4-carboxylate

Systemtic Name: ethyl 1-(1-oxidanidylpyridin-1-ium-3-yl)carbonyl-4-(3-phenylpropyl)piperidine-4-carboxylate Openeye Name: ethyl 1-(1-oxidopyridin-1-ium-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate CAS Name: 1-[(1-oxido-3-pyridin-1-iumyl)-oxomethyl]-4-(3-phenylpropyl)-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-(1-oxidopyridin-1-ium-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate Traditional Name: 1-(1-oxidopyridin-1-ium-3-carbonyl)-4-(3-phenylpropyl)isonipecotic acid ethyl ester Formula: C23H28N2O4 MolecularWeight: 396.47942

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCN(CC1)C(=O)C2=C[N+](=CC=C2)[O-])CCCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1(CCN(CC1)C(=O)C2=C[N+](=CC=C2)[O-])CCCC3=CC=CC=C3

InChI

InChI=1S/C23H28N2O4/c1-2-29-22(27)23(12-6-10-19-8-4-3-5-9-19)13-16-24(17-14-23)21(26)20-11-7-15-25(28)18-20/h3-5,7-9,11,15,18H,2,6,10,12-14,16-17H2,1H3