ethyl (3S)-1-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-benzyl-1-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(1-ethyl-3,5-dimethyl-4-pyrazolyl)methyl]-3-(phenylmethyl)-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-benzyl-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-benzyl-1-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C23H34N3O2+ MolecularWeight: 384.53496

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C23H33N3O2/c1-5-26-19(4)21(18(3)24-26)16-25-14-10-13-23(17-25,22(27)28-6-2)15-20-11-8-7-9-12-20/h7-9,11-12H,5-6,10,13-17H2,1-4H3/p+1/t23-/m0/s1