3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-yl)carbonyl-2-sulfanylidene-1H-quinazolin-4-one

Systemtic Name: 3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-yl)carbonyl-2-sulfanylidene-1H-quinazolin-4-one Openeye Name: 3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-2-thioxo-1H-quinazolin-4-one CAS Name: 3-(1,3-benzodioxol-5-ylmethyl)-7-[(4-cyclohexyl-1-piperazin-4-iumyl)-oxomethyl]-2-sulfanylidene-1H-quinazolin-4-one IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one Traditional Name: 7-(4-cyclohexylpiperazin-4-ium-1-carbonyl)-3-piperonyl-2-thioxo-1H-quinazolin-4-one Formula: C27H31N4O4S+ MolecularWeight: 507.62444

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)[NH+]2CCN(CC2)C(=O)C3=CC4=C(C=C3)C(=O)N(C(=S)N4)CC5=CC6=C(C=C5)OCO6

Isomeric SMILES

C1CCC(CC1)[NH+]2CCN(CC2)C(=O)C3=CC4=C(C=C3)C(=O)N(C(=S)N4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C27H30N4O4S/c32-25(30-12-10-29(11-13-30)20-4-2-1-3-5-20)19-7-8-21-22(15-19)28-27(36)31(26(21)33)16-18-6-9-23-24(14-18)35-17-34-23/h6-9,14-15,20H,1-5,10-13,16-17H2,(H,28,36)/p+1