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

Systemtic Name: ethyl (3S)-1-(1H-imidazol-3-ium-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate Openeye Name: ethyl (3S)-1-(1H-imidazol-3-ium-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate CAS Name: (3S)-1-(1H-imidazol-3-ium-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-(1H-imidazol-3-ium-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate Traditional Name: (3S)-1-(1H-imidazol-3-ium-2-ylmethyl)-3-m-anisyl-nipecotic acid ethyl ester Formula: C20H28N3O3+ MolecularWeight: 358.45462

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCCN(C1)CC2=[NH+]C=CN2)CC3=CC(=CC=C3)OC

Isomeric SMILES

CCOC(=O)[C@@]1(CCCN(C1)CC2=[NH+]C=CN2)CC3=CC(=CC=C3)OC

InChI

InChI=1S/C20H27N3O3/c1-3-26-19(24)20(13-16-6-4-7-17(12-16)25-2)8-5-11-23(15-20)14-18-21-9-10-22-18/h4,6-7,9-10,12H,3,5,8,11,13-15H2,1-2H3,(H,21,22)/p+1/t20-/m0/s1