2-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-methyl-phthalazin-1-one

Systemtic Name: 2-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-methyl-phthalazin-1-one Openeye Name: 2-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-methyl-phthalazin-1-one CAS Name: 2-[[4-(2,5-dimethoxyphenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-4-methyl-1-phthalazinone IUPAC Name: 2-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-methylphthalazin-1-one Traditional Name: 2-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-methyl-phthalazin-1-one Formula: C22H27N4O5S+ MolecularWeight: 459.53858

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C2=CC=CC=C12)C[NH+]3CCN(CC3)S(=O)(=O)C4=C(C=CC(=C4)OC)OC

Isomeric SMILES

CC1=NN(C(=O)C2=CC=CC=C12)C[NH+]3CCN(CC3)S(=O)(=O)C4=C(C=CC(=C4)OC)OC

InChI

InChI=1S/C22H26N4O5S/c1-16-18-6-4-5-7-19(18)22(27)26(23-16)15-24-10-12-25(13-11-24)32(28,29)21-14-17(30-2)8-9-20(21)31-3/h4-9,14H,10-13,15H2,1-3H3/p+1