2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one

Systemtic Name: 2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Openeye Name: 2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one CAS Name: 2-[[4-(2,4-dimethylphenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-1-phthalazinone IUPAC Name: 2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Traditional Name: 2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Formula: C21H25N4O3S+ MolecularWeight: 413.5132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C=N3)C

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C=N3)C

InChI

InChI=1S/C21H24N4O3S/c1-16-7-8-20(17(2)13-16)29(27,28)24-11-9-23(10-12-24)15-25-21(26)19-6-4-3-5-18(19)14-22-25/h3-8,13-14H,9-12,15H2,1-2H3/p+1