tert-butyl 3-ethyl-4-(phenylmethyl)-1-(1H-pyrazol-5-yl)piperidin-1-ium-1-carboxylate

Systemtic Name: tert-butyl 3-ethyl-4-(phenylmethyl)-1-(1H-pyrazol-5-yl)piperidin-1-ium-1-carboxylate Openeye Name: tert-butyl 4-benzyl-3-ethyl-1-(1H-pyrazol-5-yl)piperidin-1-ium-1-carboxylate CAS Name: 3-ethyl-4-(phenylmethyl)-1-(1H-pyrazol-5-yl)-1-piperidin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-benzyl-3-ethyl-1-(1H-pyrazol-5-yl)piperidin-1-ium-1-carboxylate Traditional Name: 4-benzyl-3-ethyl-1-(1H-pyrazol-5-yl)piperidin-1-ium-1-carboxylic acid tert-butyl ester Formula: C22H32N3O2+ MolecularWeight: 370.50838

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C[N+](CCC1CC2=CC=CC=C2)(C3=CC=NN3)C(=O)OC(C)(C)C

Isomeric SMILES

CCC1C[N+](CCC1CC2=CC=CC=C2)(C3=CC=NN3)C(=O)OC(C)(C)C

InChI

InChI=1S/C22H32N3O2/c1-5-18-16-25(20-11-13-23-24-20,21(26)27-22(2,3)4)14-12-19(18)15-17-9-7-6-8-10-17/h6-11,13,18-19H,5,12,14-16H2,1-4H3,(H,23,24)/q+1