3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]methyl]-6-bromanyl-2-sulfanylidene-1H-quinazolin-4-one

Systemtic Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]methyl]-6-bromanyl-2-sulfanylidene-1H-quinazolin-4-one Openeye Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]-6-bromo-2-thioxo-1H-quinazolin-4-one CAS Name: 3-[[4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]phenyl]methyl]-6-bromo-2-sulfanylidene-1H-quinazolin-4-one IUPAC Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-1H-quinazolin-4-one Traditional Name: 6-bromo-3-[4-(4-piperonylpiperazin-4-ium-1-carbonyl)benzyl]-2-thioxo-1H-quinazolin-4-one Formula: C28H26BrN4O4S+ MolecularWeight: 594.49944

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=C(C=C4)CN5C(=O)C6=C(C=CC(=C6)Br)NC5=S

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=C(C=C4)CN5C(=O)C6=C(C=CC(=C6)Br)NC5=S

InChI

InChI=1S/C28H25BrN4O4S/c29-21-6-7-23-22(14-21)27(35)33(28(38)30-23)16-18-1-4-20(5-2-18)26(34)32-11-9-31(10-12-32)15-19-3-8-24-25(13-19)37-17-36-24/h1-8,13-14H,9-12,15-17H2,(H,30,38)/p+1