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Cetrimonium-d33 (bromide)

CAT: 0804-HY-B1260S1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B1260S1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Cetrimonium-d33 bromide is the deuterium labeled Cetrimonium bromide[1]. Cetrimonium bromide (CTAB) is an amine based cationic quaternary surfactant, is one of the components of the topical antiseptic Cetrimide.
CAS Number
347841-42-3
Product Name Alternative
CTAB-d33; Cetyltrimethylammonium-d33 (bromide) ; Hexadecyltrimethylammonium-d33 (bromide)
UNSPSC
12352211
Hazard Statement
H302-H315-H319-H335
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[N+](C)(C)C.[Br-]
Molecular Formula
C19H9D33BrN
Molecular Weight
397.65
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

n-Hexadecyl-d33-triMethylaMMoniuM BroMide
CAS Number347841-42-3
PubChem CID102601105
IUPAC Nametrimethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontadeuteriohexadecyl)azanium bromide
Molecular FormulaC19H42BrN
Molecular Weight397.6
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count15
Heavy Atom Count21
Formal Charge0
Complexity181
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[N+](C)(C)C.[Br-]
InChI
InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1/i1D3,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2,16D2,17D2,18D2,19D2;
InChIKey
LZZYPRNAOMGNLH-SPUUSHFZSA-M
Chemical Structure
2D Structure
2D structure of n-Hexadecyl-d33-triMethylaMMoniuM BroMide
CAS: 347841-42-3
CID: 102601105
Formula: C19H42BrN
MW: 397.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count15
Exact Mass396.45720
Monoisotopic Mass396.45720
Topological Polar Surface Area0 Ų
Heavy Atom Count21
Formal Charge0
Complexity181
Isotope Atom Count33
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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