1-[[1-(2,5-dimethylphenyl)-3-phenyl-pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[[1-(2,5-dimethylphenyl)-3-phenyl-pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[[1-(2,5-dimethylphenyl)-3-phenyl-pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-[[1-(2,5-dimethylphenyl)-3-phenyl-4-pyrazolyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-[[1-(2,5-dimethylphenyl)-3-phenyl-pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Formula: C23H27N4O+ MolecularWeight: 375.48668

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)N2C=C(C(=N2)C3=CC=CC=C3)C[NH+]4CCC(=O)NCC4

Isomeric SMILES

CC1=CC(=C(C=C1)C)N2C=C(C(=N2)C3=CC=CC=C3)C[NH+]4CCC(=O)NCC4

InChI

InChI=1S/C23H26N4O/c1-17-8-9-18(2)21(14-17)27-16-20(15-26-12-10-22(28)24-11-13-26)23(25-27)19-6-4-3-5-7-19/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,28)/p+1