2-methyl-4-[4-methyl-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonyl-phenyl]phthalazin-1-one

Systemtic Name: 2-methyl-4-[4-methyl-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonyl-phenyl]phthalazin-1-one Openeye Name: 4-[3-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-4-methyl-phenyl]-2-methyl-phthalazin-1-one CAS Name: 2-methyl-4-[4-methyl-3-[[4-(phenylmethyl)-1-piperazin-4-iumyl]sulfonyl]phenyl]-1-phthalazinone IUPAC Name: 4-[3-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-4-methylphenyl]-2-methylphthalazin-1-one Traditional Name: 4-[3-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-4-methyl-phenyl]-2-methyl-phthalazin-1-one Formula: C27H29N4O3S+ MolecularWeight: 489.60916

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)C)S(=O)(=O)N4CC[NH+](CC4)CC5=CC=CC=C5

Isomeric SMILES

CC1=C(C=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)C)S(=O)(=O)N4CC[NH+](CC4)CC5=CC=CC=C5

InChI

InChI=1S/C27H28N4O3S/c1-20-12-13-22(26-23-10-6-7-11-24(23)27(32)29(2)28-26)18-25(20)35(33,34)31-16-14-30(15-17-31)19-21-8-4-3-5-9-21/h3-13,18H,14-17,19H2,1-2H3/p+1