4-[[4-[4-oxidanylidene-3-(phenylmethyl)phthalazin-1-yl]carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[4-oxidanylidene-3-(phenylmethyl)phthalazin-1-yl]carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(3-benzyl-4-oxo-phthalazine-1-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[oxo-[4-oxo-3-(phenylmethyl)-1-phthalazinyl]methyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(3-benzyl-4-oxophthalazine-1-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(3-benzyl-4-keto-phthalazine-1-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C28H26N5O2+ MolecularWeight: 464.53834

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=NN(C(=O)C4=CC=CC=C43)CC5=CC=CC=C5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=NN(C(=O)C4=CC=CC=C43)CC5=CC=CC=C5

InChI

InChI=1S/C28H25N5O2/c29-18-21-10-12-23(13-11-21)19-31-14-16-32(17-15-31)28(35)26-24-8-4-5-9-25(24)27(34)33(30-26)20-22-6-2-1-3-7-22/h1-13H,14-17,19-20H2/p+1