ethyl (3S)-1-[(3-ethyl-1H-imidazol-3-ium-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(3-ethyl-1H-imidazol-3-ium-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[(3-ethyl-1H-imidazol-3-ium-2-yl)methyl]-3-(o-tolylmethyl)piperidine-3-carboxylate CAS Name: (3S)-1-[(3-ethyl-1H-imidazol-3-ium-2-yl)methyl]-3-[(2-methylphenyl)methyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(3-ethyl-1H-imidazol-3-ium-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate Traditional Name: (3S)-1-[(3-ethyl-1H-imidazol-3-ium-2-yl)methyl]-3-(2-methylbenzyl)nipecotic acid ethyl ester Formula: C22H32N3O2+ MolecularWeight: 370.50838

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(NC=C1)CN2CCCC(C2)(CC3=CC=CC=C3C)C(=O)OCC

Isomeric SMILES

CC[N+]1=C(NC=C1)CN2CCC[C@@](C2)(CC3=CC=CC=C3C)C(=O)OCC

InChI

InChI=1S/C22H31N3O2/c1-4-25-14-12-23-20(25)16-24-13-8-11-22(17-24,21(26)27-5-2)15-19-10-7-6-9-18(19)3/h6-7,9-10,12,14H,4-5,8,11,13,15-17H2,1-3H3/p+1/t22-/m0/s1