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Paraquat-d8 Dichloride

CAT: 0572-TRC-P191902-1MGSize: 1 mgDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-P191902-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
347841-45-6
Hazard Statement
Toxic if swallowed; UN number: UN2781; Packing Group: I
Purity
>95% (HPLC)
Smiles
[Cl-].[Cl-].[2H]c1c([2H])[n+](C)c([2H])c([2H])c1c2c([2H])c([2H])[n+](C)c([2H])c2[2H]
Molecular Formula
C12 2H8 H6 N2 . 2 Cl
Molecular Weight
265.21
InChI
InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2/i3D,4D,5D,6D,7D,8D,9D,10D;;
Additionnal Information
IUPAC name: 2,3,5,6-tetradeuterio-1-methyl-4-(2,3,5,6-tetradeuterio-1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Dichloride
CAS Number347841-45-6
PubChem CID71751465
IUPAC Name2,3,5,6-tetradeuterio-1-methyl-4-(2,3,5,6-tetradeuterio-1-methylpyridin-1-ium-4-yl)pyridin-1-ium dichloride
Molecular FormulaC12H14Cl2N2
Molecular Weight265.20
Topological Polar Surface Area7.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count16
Formal Charge0
Complexity145
SMILES
[2H]C1=C([N+](=C(C(=C1C2=C(C(=[N+](C(=C2[2H])[2H])C)[2H])[2H])[2H])[2H])C)[2H].[Cl-].[Cl-]
InChI
InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2/i3D,4D,5D,6D,7D,8D,9D,10D;;
InChIKey
FIKAKWIAUPDISJ-FUIWBTGGSA-L
Chemical Structure
2D Structure
2D structure of Dichloride
CAS: 347841-45-6
CID: 71751465
Formula: C12H14Cl2N2
MW: 265.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight265.20
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass264.1036178
Monoisotopic Mass264.1036178
Topological Polar Surface Area7.8 Ų
Heavy Atom Count16
Formal Charge0
Complexity145
Isotope Atom Count8
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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