4-methyl-2-[[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one

Systemtic Name: 4-methyl-2-[[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Openeye Name: 4-methyl-2-[[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one CAS Name: 4-methyl-2-[[4-(4-propylphenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-1-phthalazinone IUPAC Name: 4-methyl-2-[[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Traditional Name: 4-methyl-2-[[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Formula: C23H29N4O3S+ MolecularWeight: 441.56636

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C(=N3)C

Isomeric SMILES

CCCC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C(=N3)C

InChI

InChI=1S/C23H28N4O3S/c1-3-6-19-9-11-20(12-10-19)31(29,30)26-15-13-25(14-16-26)17-27-23(28)22-8-5-4-7-21(22)18(2)24-27/h4-5,7-12H,3,6,13-17H2,1-2H3/p+1