2-[2-[4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-2-oxidanylidene-ethyl]phthalazin-1-one

Systemtic Name: 2-[2-[4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-2-oxidanylidene-ethyl]phthalazin-1-one Openeye Name: 2-[2-oxo-2-[4-(p-tolylmethyl)-1,4-diazepan-4-ium-1-yl]ethyl]phthalazin-1-one CAS Name: 2-[2-[4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-2-oxoethyl]-1-phthalazinone IUPAC Name: 2-[2-[4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-2-oxoethyl]phthalazin-1-one Traditional Name: 2-[2-keto-2-[4-(4-methylbenzyl)-1,4-diazepan-4-ium-1-yl]ethyl]phthalazin-1-one Formula: C23H27N4O2+ MolecularWeight: 391.48608

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C(=O)CN3C(=O)C4=CC=CC=C4C=N3

Isomeric SMILES

CC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C(=O)CN3C(=O)C4=CC=CC=C4C=N3

InChI

InChI=1S/C23H26N4O2/c1-18-7-9-19(10-8-18)16-25-11-4-12-26(14-13-25)22(28)17-27-23(29)21-6-3-2-5-20(21)15-24-27/h2-3,5-10,15H,4,11-14,16-17H2,1H3/p+1