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

Systemtic Name: 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]-2-sulfanylidene-1H-quinazolin-4-one Openeye Name: 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]-2-thioxo-1H-quinazolin-4-one CAS Name: 3-[4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one IUPAC Name: 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one Traditional Name: 3-[4-(4-piperonylpiperazin-4-ium-1-carbonyl)phenyl]-2-thioxo-1H-quinazolin-4-one Formula: C27H25N4O4S+ MolecularWeight: 501.5768

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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)N5C(=O)C6=CC=CC=C6NC5=S

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=C(C=C4)N5C(=O)C6=CC=CC=C6NC5=S

InChI

InChI=1S/C27H24N4O4S/c32-25(30-13-11-29(12-14-30)16-18-5-10-23-24(15-18)35-17-34-23)19-6-8-20(9-7-19)31-26(33)21-3-1-2-4-22(21)28-27(31)36/h1-10,15H,11-14,16-17H2,(H,28,36)/p+1