4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(1-methylpyrazol-4-yl)methyl]-4-(p-tolylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 4-[(4-methylphenyl)methyl]-1-[(1-methyl-4-pyrazolyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-(4-methylbenzyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one Formula: C18H25N4O+ MolecularWeight: 313.4173

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2CC[NH+](CCC2=O)CC3=CN(N=C3)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2CC[NH+](CCC2=O)CC3=CN(N=C3)C

InChI

InChI=1S/C18H24N4O/c1-15-3-5-16(6-4-15)14-22-10-9-21(8-7-18(22)23)13-17-11-19-20(2)12-17/h3-6,11-12H,7-10,13-14H2,1-2H3/p+1