ethyl (3S)-1-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-benzyl-1-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(1-ethyl-3-methyl-4-pyrazolyl)methyl]-3-(phenylmethyl)-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-benzyl-1-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H32N3O2+ MolecularWeight: 370.50838

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=N1)C)C[NH+]2CCCC(C2)(CC3=CC=CC=C3)C(=O)OCC

Isomeric SMILES

CCN1C=C(C(=N1)C)C[NH+]2CCC[C@@](C2)(CC3=CC=CC=C3)C(=O)OCC

InChI

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