1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]azepan-1-ium

Systemtic Name: 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]azepan-1-ium Openeye Name: 1-[[5-(p-tolyl)-1H-pyrazol-4-yl]methyl]azepan-1-ium CAS Name: 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]azepan-1-ium IUPAC Name: 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]azepan-1-ium Traditional Name: 1-[[5-(p-tolyl)-1H-pyrazol-4-yl]methyl]azepan-1-ium Formula: C17H24N3+ MolecularWeight: 270.39256

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=C(C=NN2)C[NH+]3CCCCCC3

Isomeric SMILES

CC1=CC=C(C=C1)C2=C(C=NN2)C[NH+]3CCCCCC3

InChI

InChI=1S/C17H23N3/c1-14-6-8-15(9-7-14)17-16(12-18-19-17)13-20-10-4-2-3-5-11-20/h6-9,12H,2-5,10-11,13H2,1H3,(H,18,19)/p+1