(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5-nitropyridin-1-ium-2-yl)piperidine-3-carboxamide

Systemtic Name: (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5-nitropyridin-1-ium-2-yl)piperidine-3-carboxamide Openeye Name: (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5-nitropyridin-1-ium-2-yl)piperidine-3-carboxamide CAS Name: (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5-nitro-2-pyridin-1-iumyl)-3-piperidinecarboxamide IUPAC Name: (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5-nitropyridin-1-ium-2-yl)piperidine-3-carboxamide Traditional Name: (3S)-N-homoveratryl-1-(5-nitropyridin-1-ium-2-yl)nipecotamide Formula: C21H27N4O5+ MolecularWeight: 415.46288

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC(=O)C2CCCN(C2)C3=[NH+]C=C(C=C3)[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC(=O)[C@H]2CCCN(C2)C3=[NH+]C=C(C=C3)[N+](=O)[O-])OC

InChI

InChI=1S/C21H26N4O5/c1-29-18-7-5-15(12-19(18)30-2)9-10-22-21(26)16-4-3-11-24(14-16)20-8-6-17(13-23-20)25(27)28/h5-8,12-13,16H,3-4,9-11,14H2,1-2H3,(H,22,26)/p+1/t16-/m0/s1