ethyl (3R)-1-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3R)-1-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3R)-3-benzyl-1-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3R)-1-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)methyl]-3-(phenylmethyl)-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3R)-3-benzyl-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3R)-3-benzyl-1-[(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C27H34N3O3+ MolecularWeight: 448.57716

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCOC(=O)[C@]1(CCC[NH+](C1)CC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)CC4=CC=CC=C4

InChI

InChI=1S/C27H33N3O3/c1-4-33-26(32)27(18-22-12-7-5-8-13-22)16-11-17-29(20-27)19-24-21(2)28(3)30(25(24)31)23-14-9-6-10-15-23/h5-10,12-15H,4,11,16-20H2,1-3H3/p+1/t27-/m1/s1