ethyl (3S)-1-[(1-ethylimidazol-2-yl)methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(1-ethylimidazol-2-yl)methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(1-ethyl-2-imidazolyl)methyl]-3-(phenylmethyl)-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C21H30N3O2+ MolecularWeight: 356.4818

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=CN=C1C[NH+]2CCCC(C2)(CC3=CC=CC=C3)C(=O)OCC

Isomeric SMILES

CCN1C=CN=C1C[NH+]2CCC[C@@](C2)(CC3=CC=CC=C3)C(=O)OCC

InChI

InChI=1S/C21H29N3O2/c1-3-24-14-12-22-19(24)16-23-13-8-11-21(17-23,20(25)26-4-2)15-18-9-6-5-7-10-18/h5-7,9-10,12,14H,3-4,8,11,13,15-17H2,1-2H3/p+1/t21-/m0/s1