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

Systemtic Name: 4-[3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]sulfonyl-4-methyl-phenyl]-2H-phthalazin-1-one Openeye Name: 4-[3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]sulfonyl-4-methyl-phenyl]-2H-phthalazin-1-one CAS Name: 4-[3-[[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]sulfonyl]-4-methylphenyl]-2H-phthalazin-1-one IUPAC Name: 4-[3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]sulfonyl-4-methylphenyl]-2H-phthalazin-1-one Traditional Name: 4-[3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]sulfonyl-4-methyl-phenyl]-2H-phthalazin-1-one Formula: C21H25N4O4S+ MolecularWeight: 429.5126

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=NNC(=O)C3=CC=CC=C32)S(=O)(=O)N4CC[NH+](CC4)CCO

Isomeric SMILES

CC1=C(C=C(C=C1)C2=NNC(=O)C3=CC=CC=C32)S(=O)(=O)N4CC[NH+](CC4)CCO

InChI

InChI=1S/C21H24N4O4S/c1-15-6-7-16(20-17-4-2-3-5-18(17)21(27)23-22-20)14-19(15)30(28,29)25-10-8-24(9-11-25)12-13-26/h2-7,14,26H,8-13H2,1H3,(H,23,27)/p+1