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

Systemtic Name: 1-[[3-(3-methoxyphenyl)-1-phenyl-pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[[3-(3-methoxyphenyl)-1-phenyl-pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-[[3-(3-methoxyphenyl)-1-phenyl-4-pyrazolyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-[[3-(3-methoxyphenyl)-1-phenyl-pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Formula: C22H25N4O2+ MolecularWeight: 377.4595

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)C2=NN(C=C2C[NH+]3CCC(=O)NCC3)C4=CC=CC=C4

Isomeric SMILES

COC1=CC=CC(=C1)C2=NN(C=C2C[NH+]3CCC(=O)NCC3)C4=CC=CC=C4

InChI

InChI=1S/C22H24N4O2/c1-28-20-9-5-6-17(14-20)22-18(15-25-12-10-21(27)23-11-13-25)16-26(24-22)19-7-3-2-4-8-19/h2-9,14,16H,10-13,15H2,1H3,(H,23,27)/p+1