ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-(o-tolylmethyl)-1-(4-pyridylmethyl)piperidin-1-ium-3-carboxylate CAS Name: (3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-(2-methylbenzyl)-1-(4-pyridylmethyl)piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H29N2O2+ MolecularWeight: 353.47786

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CC=NC=C2)CC3=CC=CC=C3C

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CC=NC=C2)CC3=CC=CC=C3C

InChI

InChI=1S/C22H28N2O2/c1-3-26-21(25)22(15-20-8-5-4-7-18(20)2)11-6-14-24(17-22)16-19-9-12-23-13-10-19/h4-5,7-10,12-13H,3,6,11,14-17H2,1-2H3/p+1/t22-/m0/s1