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85-00-7 molecular structure
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5,10λ5-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 and InChIs

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

Cite this record

CBID:127142 http://www.chembase.cn/molecule-127142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,10λ5-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaene-7,10-bis(ylium) dibromide
IUPAC Traditional name
5,10λ5-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaene-7,10-bis(ylium) dibromide
Synonyms
1,1'-Ethylene-2,2'-bipyridyldiylium dibromide
Diquat
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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Wikipedia Diquat external link
PubChem 6794 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -7.033133  LogD (pH = 7.4) -7.033133 
Log P -7.033133  Molar Refractivity 56.9772 cm3
Polarizability 22.87781 Å3 Polar Surface Area 7.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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