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Chlorocholine Chloride-d9

CAT: 0572-TRC-C364948-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C364948-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1219257-11-0
Synonyms
Chlorocholine Chloride-d9; 2-Chloroethyl-tris(trideuteriomethyl)azanium chloride; Chlormequat-chloride (methyl-D9)
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
[Cl-].[2H]C([2H])([2H])[N+](CCCl)(C([2H])([2H])[2H])C([2H])([2H])[2H]
Molecular Formula
C5 2H9 H4 Cl N . Cl
Molecular Weight
167.12
InChI
InChI=1S/C5H13ClN.ClH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1/i1D3,2D3,3D3;
Additionnal Information
IUPAC name: 2-chloroethyl-tris(trideuteriomethyl)azanium;chloride
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Chlorocholine Chloride-d9
CAS Number1219257-11-0
PubChem CID71309012
IUPAC Name2-chloroethyl-tris(trideuteriomethyl)azanium chloride
Molecular FormulaC5H13Cl2N
Molecular Weight167.12
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count8
Formal Charge0
Complexity46
SMILES
[2H]C([2H])([2H])[N+](CCCl)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Cl-]
InChI
InChI=1S/C5H13ClN.ClH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1/i1D3,2D3,3D3;
InChIKey
UHZZMRAGKVHANO-KYRNGWDOSA-M
Chemical Structure
2D Structure
2D structure of Chlorocholine Chloride-d9
CAS: 1219257-11-0
CID: 71309012
Formula: C5H13Cl2N
MW: 167.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight167.12
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass166.0989955
Monoisotopic Mass166.0989955
Topological Polar Surface Area0 Ų
Heavy Atom Count8
Formal Charge0
Complexity46.5
Isotope Atom Count9
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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