(3S)-1-(2-azanylpyridin-1-ium-4-yl)carbonyl-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

Systemtic Name: (3S)-1-(2-azanylpyridin-1-ium-4-yl)carbonyl-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide Openeye Name: (3S)-1-(2-aminopyridin-1-ium-4-carbonyl)-N-[3-(m-tolyl)phenyl]piperidine-3-carboxamide CAS Name: (3S)-1-[(2-amino-4-pyridin-1-iumyl)-oxomethyl]-N-[3-(3-methylphenyl)phenyl]-3-piperidinecarboxamide IUPAC Name: (3S)-1-(2-aminopyridin-1-ium-4-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide Traditional Name: (3S)-1-(2-aminopyridin-1-ium-4-carbonyl)-N-[3-(m-tolyl)phenyl]nipecotamide Formula: C25H27N4O2+ MolecularWeight: 415.50748

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C2=CC(=CC=C2)NC(=O)C3CCCN(C3)C(=O)C4=CC(=[NH+]C=C4)N

Isomeric SMILES

CC1=CC=CC(=C1)C2=CC(=CC=C2)NC(=O)[C@H]3CCCN(C3)C(=O)C4=CC(=[NH+]C=C4)N

InChI

InChI=1S/C25H26N4O2/c1-17-5-2-6-18(13-17)19-7-3-9-22(14-19)28-24(30)21-8-4-12-29(16-21)25(31)20-10-11-27-23(26)15-20/h2-3,5-7,9-11,13-15,21H,4,8,12,16H2,1H3,(H2,26,27)(H,28,30)/p+1/t21-/m0/s1