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

Systemtic Name: ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-[(3-ethyl-1H-imidazol-3-ium-2-yl)methyl]piperidine-3-carboxylate Openeye Name: ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-[(3-ethyl-1H-imidazol-3-ium-2-yl)methyl]piperidine-3-carboxylate CAS Name: (3S)-3-[(3-chlorophenyl)methyl]-1-[(3-ethyl-1H-imidazol-3-ium-2-yl)methyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-[(3-ethyl-1H-imidazol-3-ium-2-yl)methyl]piperidine-3-carboxylate Traditional Name: (3S)-3-(3-chlorobenzyl)-1-[(3-ethyl-1H-imidazol-3-ium-2-yl)methyl]nipecotic acid ethyl ester Formula: C21H29ClN3O2+ MolecularWeight: 390.92686

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(NC=C1)CN2CCCC(C2)(CC3=CC(=CC=C3)Cl)C(=O)OCC

Isomeric SMILES

CC[N+]1=C(NC=C1)CN2CCC[C@@](C2)(CC3=CC(=CC=C3)Cl)C(=O)OCC

InChI

InChI=1S/C21H28ClN3O2/c1-3-25-12-10-23-19(25)15-24-11-6-9-21(16-24,20(26)27-4-2)14-17-7-5-8-18(22)13-17/h5,7-8,10,12-13H,3-4,6,9,11,14-16H2,1-2H3/p+1/t21-/m0/s1