(3S)-1-(2,2-dimethylpropyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-ium-3-carboxamide

Systemtic Name: (3S)-1-(2,2-dimethylpropyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-ium-3-carboxamide Openeye Name: (3S)-1-(2,2-dimethylpropyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-ium-3-carboxamide CAS Name: (3S)-1-(2,2-dimethylpropyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-1-(2,2-dimethylpropyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-ium-3-carboxamide Traditional Name: (3S)-1-neopentyl-N-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-ium-3-carboxamide Formula: C20H29N4O+ MolecularWeight: 341.47046

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C[NH+]1CCCC(C1)C(=O)NC2=CC=C(C=C2)C3=CC=NN3

Isomeric SMILES

CC(C)(C)C[NH+]1CCC[C@@H](C1)C(=O)NC2=CC=C(C=C2)C3=CC=NN3

InChI

InChI=1S/C20H28N4O/c1-20(2,3)14-24-12-4-5-16(13-24)19(25)22-17-8-6-15(7-9-17)18-10-11-21-23-18/h6-11,16H,4-5,12-14H2,1-3H3,(H,21,23)(H,22,25)/p+1/t16-/m0/s1