ethyl (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[(E)-3-phenylprop-2-enyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[(E)-3-phenylprop-2-enyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-[(E)-cinnamyl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(1,5-dimethyl-4-pyrazolyl)methyl]-3-[(E)-3-phenylprop-2-enyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[(E)-3-phenylprop-2-enyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-[(E)-cinnamyl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C23H32N3O2+ MolecularWeight: 382.51908

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=C(N(N=C2)C)C)CC=CC3=CC=CC=C3

Isomeric SMILES

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

InChI

InChI=1S/C23H31N3O2/c1-4-28-22(27)23(13-8-12-20-10-6-5-7-11-20)14-9-15-26(18-23)17-21-16-24-25(3)19(21)2/h5-8,10-12,16H,4,9,13-15,17-18H2,1-3H3/p+1/b12-8+/t23-/m1/s1