2,3-bis[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]quinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase ID: 85203
• Molecular Formular: C24H18N6O2S2
• Molecular Mass: 486.56872
• Monoisotopic Mass: 486.09326585
• SMILES: [n+]1(c(c([n+](c2ccccc12)[O-])CSc1nc2c(cccc2)[nH]1)CSc1nc2c(cccc2)[nH]1)[O-]
• Canonical SMILES: [O-][n+]1c(CSc2nc3c([nH]2)cccc3)c(CSc2nc3c([nH]2)cccc3)[n+](c2c1cccc2)[O-]
• InChI: InChI=1S/C24H18N6O2S2/c31-29-19-11-5-6-12-20(19)30(32)22(14-34-24-27-17-9-3-4-10-18(17)28-24)21(29)13-33-23-25-15-7-1-2-8-16(15)26-23/h1-12H,13-14H2,(H,25,26)(H,27,28)
• InChIKey: WNGAWHNBVQBICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]quinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC Traditional name: 2,3-bis[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]quinoxaline-1,4-diium-1,4-bis(olate)
• Synonyms: 2,3-di[(1H-benzo[d]imidazol-2-ylthio)methyl]quinoxalinediium-1,4-diolate

Database IDs

• MDL Number: MFCD00562460
• PubChem SID: 162072319
• PubChem CID: 1581398

CALCULATED PROPERTIES

• Acid pKa: 10.119183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.061662
• LogD (pH = 7.4): 4.1019783
• Log P: 4.1032424
• Molar Refractivity: 136.8744 cm^3
• Polarizability: 54.65308 Å^3
• Polar Surface Area: 108.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true