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Clethodim Impurity 21 Chloride

CAT: 1596-AR-C07911-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C07911-01Size:10 Units
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CAS Number
194805-30-6
Synonyms
(3R,5R) -1- ((E) -3-chloroallyl) -1,3,5,7-tetraazaadamantan-1-ium, chloride (1:1)
Molecular Formula
C9H16ClN4. Cl
Molecular Weight
215.70 35.45
API Name
Clethodim

Chemical Information

Quaternium-15 trans-

Quaternium-15 is a quaternary ammonium salt derived from hexamethylenetetramine; used as a preservative in many cosmetics and industrial substances. Also acts as a disinfectant and allergenic agent. It has a role as an antibacterial agent, a disinfectant, an allergen and a hapten. It is a quaternary ammonium salt and an organochlorine compound. It is functionally related to a hexamethylenetetramine.

CAS Number194805-30-6
PubChem CID6433396
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride
Molecular FormulaC9H16Cl2N4
Molecular Weight251.15
Topological Polar Surface Area9.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity224
SMILES
C1N2CN3CN1C[N+](C2)(C3)C/C=C/Cl.[Cl-]
InChI
InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1/b2-1+;
InChIKey
UKHVLWKBNNSRRR-TYYBGVCCSA-M
Chemical Structure
2D Structure
2D structure of Quaternium-15 trans-
CAS: 194805-30-6
CID: 6433396
Formula: C9H16Cl2N4
MW: 251.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight251.15
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass250.0752019
Monoisotopic Mass250.0752019
Topological Polar Surface Area9.7 Ų
Heavy Atom Count15
Formal Charge0
Complexity224
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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