ethyl 1-[(5-ethoxycarbonyl-1H-pyrazol-4-yl)methyl]-4-(phenylmethyl)piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 1-[(5-ethoxycarbonyl-1H-pyrazol-4-yl)methyl]-4-(phenylmethyl)piperidin-1-ium-4-carboxylate Openeye Name: ethyl 4-benzyl-1-[(5-ethoxycarbonyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[(5-ethoxycarbonyl-1H-pyrazol-4-yl)methyl]-4-(phenylmethyl)-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-benzyl-1-[(5-ethoxycarbonyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 4-benzyl-1-[(5-carbethoxy-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C22H30N3O4+ MolecularWeight: 400.4913

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=NN1)C[NH+]2CCC(CC2)(CC3=CC=CC=C3)C(=O)OCC

Isomeric SMILES

CCOC(=O)C1=C(C=NN1)C[NH+]2CCC(CC2)(CC3=CC=CC=C3)C(=O)OCC

InChI

InChI=1S/C22H29N3O4/c1-3-28-20(26)19-18(15-23-24-19)16-25-12-10-22(11-13-25,21(27)29-4-2)14-17-8-6-5-7-9-17/h5-9,15H,3-4,10-14,16H2,1-2H3,(H,23,24)/p+1