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Diquat Dibromide Monohydrate

CAT: 0024-sc-211358Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-211358Size:250 mg
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CAS Number
6385-62-2

Chemical Information

Diquat dibromide monohydrate
CAS Number6385-62-2
PubChem CID115268
IUPAC Name7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;dibromide;hydrate
Molecular FormulaC12H14Br2N2O
Molecular Weight362.06
Topological Polar Surface Area8.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count17
Formal Charge0
Complexity182
SMILES
C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.O.[Br-].[Br-]
InChI
InChI=1S/C12H12N2.2BrH.H2O/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;;;/h1-8H,9-10H2;2*1H;1H2/q+2;;;/p-2
InChIKey
KLJOSQAQZMLLMB-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Diquat dibromide monohydrate
CAS: 6385-62-2
CID: 115268
Formula: C12H14Br2N2O
MW: 362.06
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.06
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass361.94524
Monoisotopic Mass359.94729
Topological Polar Surface Area8.8 Ų
Heavy Atom Count17
Formal Charge0
Complexity182
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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