2-[(2S)-1-(2,2-dimethylpropyl)-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-4-ium-2-yl]ethanol

Systemtic Name: 2-[(2S)-1-(2,2-dimethylpropyl)-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-4-ium-2-yl]ethanol Openeye Name: 2-[(2S)-1-(2,2-dimethylpropyl)-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-4-ium-2-yl]ethanol CAS Name: 2-[(2S)-1-(2,2-dimethylpropyl)-4-[(1-phenyl-4-pyrazolyl)methyl]-2-piperazin-4-iumyl]ethanol IUPAC Name: 2-[(2S)-1-(2,2-dimethylpropyl)-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-4-ium-2-yl]ethanol Traditional Name: 2-[(2S)-1-neopentyl-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-4-ium-2-yl]ethanol Formula: C21H33N4O+ MolecularWeight: 357.51292

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CN1CC[NH+](CC1CCO)CC2=CN(N=C2)C3=CC=CC=C3

Isomeric SMILES

CC(C)(C)CN1CC[NH+](C[C@@H]1CCO)CC2=CN(N=C2)C3=CC=CC=C3

InChI

InChI=1S/C21H32N4O/c1-21(2,3)17-24-11-10-23(16-20(24)9-12-26)14-18-13-22-25(15-18)19-7-5-4-6-8-19/h4-8,13,15,20,26H,9-12,14,16-17H2,1-3H3/p+1/t20-/m0/s1