4-(2-methylpropyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-(2-methylpropyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-isobutyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-(2-methylpropyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-(2-methylpropyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-isobutyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one Formula: C19H27N4O+ MolecularWeight: 327.44388

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1CC[NH+](CCC1=O)CC2=C(NN=C2)C3=CC=CC=C3

Isomeric SMILES

CC(C)CN1CC[NH+](CCC1=O)CC2=C(NN=C2)C3=CC=CC=C3

InChI

InChI=1S/C19H26N4O/c1-15(2)13-23-11-10-22(9-8-18(23)24)14-17-12-20-21-19(17)16-6-4-3-5-7-16/h3-7,12,15H,8-11,13-14H2,1-2H3,(H,20,21)/p+1