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

Systemtic Name: 4-[[4-(4-oxidanylidene-3-pentyl-phthalazin-1-yl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(4-oxo-3-pentyl-phthalazine-1-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[oxo-(4-oxo-3-pentyl-1-phthalazinyl)methyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(4-oxo-3-pentylphthalazine-1-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(3-amyl-4-keto-phthalazine-1-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C26H30N5O2+ MolecularWeight: 444.5487

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CC[NH+](CC3)CC4=CC=C(C=C4)C#N

Isomeric SMILES

CCCCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CC[NH+](CC3)CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C26H29N5O2/c1-2-3-6-13-31-25(32)23-8-5-4-7-22(23)24(28-31)26(33)30-16-14-29(15-17-30)19-21-11-9-20(18-27)10-12-21/h4-5,7-12H,2-3,6,13-17,19H2,1H3/p+1