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Diquat Dibromide Monohydrate

CAT: 0572-TRC-D492900-5GSize: 5 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-D492900-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6385-62-2
Synonyms
Dipyrido[1,2-a:2',1'-c]pyrazinium, 6,7-dihydro-, bromide, hydrate (1:2:1); Dipyrido[1,2-a:2',1'-c]pyrazinediium, 6,7-dihydro-, dibromide, monohydrate (8CI,9CI); 1,1'-Ethylene-2,2'-dipyridylium dibromide monohydrate; Diquat dibromide monohydrate
Hazard Statement
Harmful if swallowed; UN number: UN2781; Packing Group: II
Purity
>95% (HPLC)
Smiles
O.[Br-].[Br-].C1C[n+]2ccccc2c3cccc[n+]13
Molecular Formula
C12 H12 N2 . 2 Br . H2 O
Molecular Weight
362.06
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
Additionnal Information
IUPAC name: 6,7-dihydrodipyrido[2,1-a:2',1'-d]pyrazine-5,8-diium;dibromide;hydrate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

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
Loading 3D structure...
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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