2-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-1H-quinazolin-4-one

Systemtic Name: 2-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-1H-quinazolin-4-one Openeye Name: 2-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]methyl]-1H-quinazolin-4-one CAS Name: 2-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name: 2-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-1H-quinazolin-4-one Traditional Name: 2-[(4-tosyl-1,4-diazepan-1-ium-1-yl)methyl]-1H-quinazolin-4-one Formula: C21H25N4O3S+ MolecularWeight: 413.5132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=NC(=O)C4=CC=CC=C4N3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=NC(=O)C4=CC=CC=C4N3

InChI

InChI=1S/C21H24N4O3S/c1-16-7-9-17(10-8-16)29(27,28)25-12-4-11-24(13-14-25)15-20-22-19-6-3-2-5-18(19)21(26)23-20/h2-3,5-10H,4,11-15H2,1H3,(H,22,23,26)/p+1