N-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-4-oxidanylidene-phthalazine-1-carboxamide

Systemtic Name: N-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-4-oxidanylidene-phthalazine-1-carboxamide Openeye Name: N-methyl-4-oxo-3-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]methyl]phthalazine-1-carboxamide CAS Name: N-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-4-oxo-1-phthalazinecarboxamide IUPAC Name: N-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-4-oxophthalazine-1-carboxamide Traditional Name: 4-keto-N-methyl-3-[(4-tosyl-1,4-diazepan-1-ium-1-yl)methyl]phthalazine-1-carboxamide Formula: C23H28N5O4S+ MolecularWeight: 470.56452

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)NC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)NC

InChI

InChI=1S/C23H27N5O4S/c1-17-8-10-18(11-9-17)33(31,32)27-13-5-12-26(14-15-27)16-28-23(30)20-7-4-3-6-19(20)21(25-28)22(29)24-2/h3-4,6-11H,5,12-16H2,1-2H3,(H,24,29)/p+1