ethyl (3S)-1-[1-[[4-ethoxycarbonyl-2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-4-yl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[1-[[4-ethoxycarbonyl-2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-4-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[1-[[4-ethoxycarbonyl-2-(p-tolyl)pyrazol-3-yl]methyl]-4-piperidyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[1-[[4-ethoxycarbonyl-2-(4-methylphenyl)-3-pyrazolyl]methyl]-4-piperidinyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[1-[[4-ethoxycarbonyl-2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-4-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[1-[[4-carbethoxy-2-(p-tolyl)pyrazol-3-yl]methyl]-4-piperidyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C27H39N4O4+ MolecularWeight: 483.62296

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)C2CCN(CC2)CC3=C(C=NN3C4=CC=C(C=C4)C)C(=O)OCC

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)C2CCN(CC2)CC3=C(C=NN3C4=CC=C(C=C4)C)C(=O)OCC

InChI

InChI=1S/C27H38N4O4/c1-4-34-26(32)21-7-6-14-30(18-21)22-12-15-29(16-13-22)19-25-24(27(33)35-5-2)17-28-31(25)23-10-8-20(3)9-11-23/h8-11,17,21-22H,4-7,12-16,18-19H2,1-3H3/p+1/t21-/m0/s1