4-[4-methyl-3-(4-methylpiperazin-4-ium-1-yl)sulfonyl-phenyl]-N-(2-methylphenyl)phthalazin-1-amine

Systemtic Name: 4-[4-methyl-3-(4-methylpiperazin-4-ium-1-yl)sulfonyl-phenyl]-N-(2-methylphenyl)phthalazin-1-amine Openeye Name: 4-[4-methyl-3-(4-methylpiperazin-4-ium-1-yl)sulfonyl-phenyl]-N-(o-tolyl)phthalazin-1-amine CAS Name: 4-[4-methyl-3-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]phenyl]-N-(2-methylphenyl)-1-phthalazinamine IUPAC Name: 4-[4-methyl-3-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-N-(2-methylphenyl)phthalazin-1-amine Traditional Name: [4-[4-methyl-3-(4-methylpiperazin-4-ium-1-yl)sulfonyl-phenyl]phthalazin-1-yl]-(o-tolyl)amine Formula: C27H30N5O2S+ MolecularWeight: 488.6244

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC=CC=C4C)S(=O)(=O)N5CC[NH+](CC5)C

Isomeric SMILES

CC1=C(C=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC=CC=C4C)S(=O)(=O)N5CC[NH+](CC5)C

InChI

InChI=1S/C27H29N5O2S/c1-19-8-4-7-11-24(19)28-27-23-10-6-5-9-22(23)26(29-30-27)21-13-12-20(2)25(18-21)35(33,34)32-16-14-31(3)15-17-32/h4-13,18H,14-17H2,1-3H3,(H,28,30)/p+1