2-methyl-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-1-ium-3-yl]pyrazole-3-carboxamide

Systemtic Name: 2-methyl-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-1-ium-3-yl]pyrazole-3-carboxamide Openeye Name: N-[(3S)-1-[(4-isobutylphenyl)methyl]piperidin-1-ium-3-yl]-2-methyl-pyrazole-3-carboxamide CAS Name: 2-methyl-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]-3-piperidin-1-iumyl]-3-pyrazolecarboxamide IUPAC Name: 2-methyl-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-1-ium-3-yl]pyrazole-3-carboxamide Traditional Name: N-[(3S)-1-(4-isobutylbenzyl)piperidin-1-ium-3-yl]-2-methyl-pyrazole-3-carboxamide Formula: C21H31N4O+ MolecularWeight: 355.49704

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=CC=C(C=C1)C[NH+]2CCCC(C2)NC(=O)C3=CC=NN3C

Isomeric SMILES

CC(C)CC1=CC=C(C=C1)C[NH+]2CCC[C@@H](C2)NC(=O)C3=CC=NN3C

InChI

InChI=1S/C21H30N4O/c1-16(2)13-17-6-8-18(9-7-17)14-25-12-4-5-19(15-25)23-21(26)20-10-11-22-24(20)3/h6-11,16,19H,4-5,12-15H2,1-3H3,(H,23,26)/p+1/t19-/m0/s1