4-[[4-[2-(4-oxidanylidene-3H-phthalazin-1-yl)ethanoyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[2-(4-oxidanylidene-3H-phthalazin-1-yl)ethanoyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[1-oxo-2-(4-oxo-3H-phthalazin-1-yl)ethyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[2-(4-keto-3H-phthalazin-1-yl)acetyl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C22H22N5O2+ MolecularWeight: 388.44238

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)CC3=NNC(=O)C4=CC=CC=C43

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)CC3=NNC(=O)C4=CC=CC=C43

InChI

InChI=1S/C22H21N5O2/c23-14-16-5-7-17(8-6-16)15-26-9-11-27(12-10-26)21(28)13-20-18-3-1-2-4-19(18)22(29)25-24-20/h1-8H,9-13,15H2,(H,25,29)/p+1