ethyl 3-[(2-methylphenyl)methyl]-1-(1-oxidanidylpyridin-1-ium-4-yl)carbonyl-piperidine-3-carboxylate

Systemtic Name: ethyl 3-[(2-methylphenyl)methyl]-1-(1-oxidanidylpyridin-1-ium-4-yl)carbonyl-piperidine-3-carboxylate Openeye Name: ethyl 3-(o-tolylmethyl)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidine-3-carboxylate CAS Name: 3-[(2-methylphenyl)methyl]-1-[(1-oxido-4-pyridin-1-iumyl)-oxomethyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 3-[(2-methylphenyl)methyl]-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidine-3-carboxylate Traditional Name: 3-(2-methylbenzyl)-1-(1-oxidopyridin-1-ium-4-carbonyl)nipecotic acid ethyl ester Formula: C22H26N2O4 MolecularWeight: 382.45284

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCCN(C1)C(=O)C2=CC=[N+](C=C2)[O-])CC3=CC=CC=C3C

Isomeric SMILES

CCOC(=O)C1(CCCN(C1)C(=O)C2=CC=[N+](C=C2)[O-])CC3=CC=CC=C3C

InChI

InChI=1S/C22H26N2O4/c1-3-28-21(26)22(15-19-8-5-4-7-17(19)2)11-6-12-23(16-22)20(25)18-9-13-24(27)14-10-18/h4-5,7-10,13-14H,3,6,11-12,15-16H2,1-2H3