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

Systemtic Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylcyclohexyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one Openeye Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]cyclohexyl]methyl]-2-thioxo-1H-quinazolin-4-one CAS Name: 3-[[4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]cyclohexyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one IUPAC Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]cyclohexyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one Traditional Name: 3-[[4-(4-piperonylpiperazin-4-ium-1-carbonyl)cyclohexyl]methyl]-2-thioxo-1H-quinazolin-4-one Formula: C28H33N4O4S+ MolecularWeight: 521.65102

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCC1CN2C(=O)C3=CC=CC=C3NC2=S)C(=O)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6

Isomeric SMILES

C1CC(CCC1CN2C(=O)C3=CC=CC=C3NC2=S)C(=O)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C28H32N4O4S/c33-26(31-13-11-30(12-14-31)16-20-7-10-24-25(15-20)36-18-35-24)21-8-5-19(6-9-21)17-32-27(34)22-3-1-2-4-23(22)29-28(32)37/h1-4,7,10,15,19,21H,5-6,8-9,11-14,16-18H2,(H,29,37)/p+1