ethyl 4-(phenylmethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 4-(phenylmethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 4-benzyl-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylate CAS Name: 4-(phenylmethyl)-1-[(1-phenyl-4-pyrazolyl)methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-benzyl-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 4-benzyl-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C25H30N3O2+ MolecularWeight: 404.5246

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CC[NH+](CC1)CC2=CN(N=C2)C3=CC=CC=C3)CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1(CC[NH+](CC1)CC2=CN(N=C2)C3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C25H29N3O2/c1-2-30-24(29)25(17-21-9-5-3-6-10-21)13-15-27(16-14-25)19-22-18-26-28(20-22)23-11-7-4-8-12-23/h3-12,18,20H,2,13-17,19H2,1H3/p+1