7λ5,10λ5-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaene-7,10-bis(ylium) dibromide

• ChemBase ID: 127142
• Molecular Formular: C12H12Br2N2
• Molecular Mass: 344.04508
• Monoisotopic Mass: 341.93672239
• SMILES: [Br-].[Br-].c1cccc2c3[n+](cccc3)CC[n+]12
• Canonical SMILES: c1cc[n+]2c(c1)c1cccc[n+]1CC2.[Br-].[Br-]
• InChI: InChI=1S/C12H12N2.2BrH/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;;/h1-8H,9-10H2;2*1H/q+2;;/p-2
• InChIKey: ODPOAESBSUKMHD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 7λ^5,10λ^5-diazatricyclo[8.4.0.0^2,^7]tetradeca-1(10),2(7),3,5,11,13-hexaene-7,10-bis(ylium) dibromide
• IUPAC Traditional name: 7λ^5,10λ^5-diazatricyclo[8.4.0.0^2,^7]tetradeca-1(10),2(7),3,5,11,13-hexaene-7,10-bis(ylium) dibromide
• Synonyms: 1,1'-Ethylene-2,2'-bipyridyldiylium dibromide; Diquat

Database IDs

• CAS Number: 85-00-7
• PubChem SID: 162221464
• PubChem CID: 6794
• CHEMBL: 1599022
• Chemspider ID: 6536
• KEGG ID: C18577
• Unique Ingredient Identifier: A9A615U4MP
• Wikipedia Title: Diquat

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -7.033133
• LogD (pH = 7.4): -7.033133
• Log P: -7.033133
• Molar Refractivity: 56.9772 cm^3
• Polarizability: 22.87781 Å^3
• Polar Surface Area: 7.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true