1-ethylsulfanyl-4-[4-methyl-3-(4-methylpiperazin-4-ium-1-yl)sulfonyl-phenyl]phthalazine

Systemtic Name: 1-ethylsulfanyl-4-[4-methyl-3-(4-methylpiperazin-4-ium-1-yl)sulfonyl-phenyl]phthalazine Openeye Name: 1-ethylsulfanyl-4-[4-methyl-3-(4-methylpiperazin-4-ium-1-yl)sulfonyl-phenyl]phthalazine CAS Name: 1-(ethylthio)-4-[4-methyl-3-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]phenyl]phthalazine IUPAC Name: 1-ethylsulfanyl-4-[4-methyl-3-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]phthalazine Traditional Name: 1-(ethylthio)-4-[4-methyl-3-(4-methylpiperazin-4-ium-1-yl)sulfonyl-phenyl]phthalazine Formula: C22H27N4O2S2+ MolecularWeight: 443.60538

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=NN=C(C2=CC=CC=C21)C3=CC(=C(C=C3)C)S(=O)(=O)N4CC[NH+](CC4)C

Isomeric SMILES

CCSC1=NN=C(C2=CC=CC=C21)C3=CC(=C(C=C3)C)S(=O)(=O)N4CC[NH+](CC4)C

InChI

InChI=1S/C22H26N4O2S2/c1-4-29-22-19-8-6-5-7-18(19)21(23-24-22)17-10-9-16(2)20(15-17)30(27,28)26-13-11-25(3)12-14-26/h5-10,15H,4,11-14H2,1-3H3/p+1