2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one

Systemtic Name: 2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one Openeye Name: 2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one CAS Name: 2-[[4-(2,4-dimethylphenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-1H-quinazolin-4-one IUPAC Name: 2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one Traditional Name: 2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-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)N2CC[NH+](CC2)CC3=NC(=O)C4=CC=CC=C4N3)C

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=NC(=O)C4=CC=CC=C4N3)C

InChI

InChI=1S/C21H24N4O3S/c1-15-7-8-19(16(2)13-15)29(27,28)25-11-9-24(10-12-25)14-20-22-18-6-4-3-5-17(18)21(26)23-20/h3-8,13H,9-12,14H2,1-2H3,(H,22,23,26)/p+1