2-[[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one

Systemtic Name: 2-[[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Openeye Name: 2-[[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one CAS Name: 2-[[4-(2,4,6-trimethylphenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-1-phthalazinone IUPAC Name: 2-[[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Traditional Name: 2-[(4-mesitylsulfonylpiperazin-1-ium-1-yl)methyl]phthalazin-1-one Formula: C22H27N4O3S+ MolecularWeight: 427.53978

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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