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

Systemtic Name: 2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-methyl-phthalazin-1-one Openeye Name: 2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-methyl-phthalazin-1-one CAS Name: 2-[[4-(2,4-dimethylphenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-4-methyl-1-phthalazinone IUPAC Name: 2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-methylphthalazin-1-one Traditional Name: 2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-methyl-phthalazin-1-one Formula: C22H27N4O3S+ MolecularWeight: 427.53978

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C22H26N4O3S/c1-16-8-9-21(17(2)14-16)30(28,29)25-12-10-24(11-13-25)15-26-22(27)20-7-5-4-6-19(20)18(3)23-26/h4-9,14H,10-13,15H2,1-3H3/p+1