4-[[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]carbonyl]-2H-phthalazin-1-one

Systemtic Name: 4-[[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]carbonyl]-2H-phthalazin-1-one Openeye Name: 4-(4-benzyl-1,4-diazepan-4-ium-1-carbonyl)-2H-phthalazin-1-one CAS Name: 4-[oxo-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]methyl]-2H-phthalazin-1-one IUPAC Name: 4-(4-benzyl-1,4-diazepan-4-ium-1-carbonyl)-2H-phthalazin-1-one Traditional Name: 4-(4-benzyl-1,4-diazepan-4-ium-1-carbonyl)-2H-phthalazin-1-one Formula: C21H23N4O2+ MolecularWeight: 363.43292

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2=NNC(=O)C3=CC=CC=C32)CC4=CC=CC=C4

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2=NNC(=O)C3=CC=CC=C32)CC4=CC=CC=C4

InChI

InChI=1S/C21H22N4O2/c26-20-18-10-5-4-9-17(18)19(22-23-20)21(27)25-12-6-11-24(13-14-25)15-16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2,(H,23,26)/p+1