Hexadecylpyridinium bromide
Product Information
Molecular Formula
C21H38BrN
Molecular Weight
384.44
Description
Hexadecylpyridinium bromide is a pyridinium salt that has N-hexadecylpyridinium as the cation and bromide as the anion. It has a role as a surfactant, an antiseptic drug and an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is a pyridinium salt and a bromide salt.
Synonyms
1-Hexadecylpyridinium bromide; Cetylpyridinium bromide
IUPAC Name
1-hexadecylpyridin-1-ium;bromide
SMILES
CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Br-]
InChI
InChI=1S/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1
InChI Key
DVBJBNKEBPCGSY-UHFFFAOYSA-M
Melting Point
63-69°C
Purity
96%
Solubility
Soluble in acetone, ethanol, and chloroform
Appearance
White to Almost white powder to crystal
Application
Used in mouthwashes, lozenges, and as a topical disinfectant; Used as a germicide, deodorant, laboratory reagent, surfactant, and topical antiseptic/disinfectant.
Storage
Store at -20°C
LogP
log Kow= 1.83
Decomposition
When heated to decomposition it emits toxic vapors of /nitrogen oxides/ and /bromides.
Safety Information
Hazards
H302:
Harmful if swallowed.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Harmful if swallowed.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P264:
Wash thoroughly after handling.
P270:
Do not eat, drink or smoke when using this product.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P301+P312+P330:
IF SWALLOWED:
Call a POISON CENTER or doctor/physician if you feel unwell.
Rinse mouth.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.
Wash thoroughly after handling.
P270:
Do not eat, drink or smoke when using this product.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P301+P312+P330:
IF SWALLOWED:
Call a POISON CENTER or doctor/physician if you feel unwell.
Rinse mouth.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
15
Exact Mass
383.21876 g/mol
Monoisotopic Mass
383.21876 g/mol
Topological Polar Surface Area
3.9Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
208
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
2
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| CN-114130198-A | Method for controllably adjusting aperture of polyamide nanofiltration membrane | 2021-12-07 |
| CN-114162803-A | Method for injecting phosphorus in liquid phase in hollow carbon nanospheres and red phosphorus anode material | 2021-12-07 |
| CN-113976329-A | Flotation and desulfurization collecting agent for tailings generated in lithium extraction by spodumene sulfuric acid process and application of flotation and desulfurization collecting agent | 2021-12-01 |
| CN-114133295-A | Preparation method of magnesium intercalated montmorillonite modified biochar composite material | 2021-11-30 |
| CN-114181586-A | Water-based epoxy static-conducting oil-resistant anticorrosive paint and preparation method thereof | 2021-11-26 |
| CN-114015356-A | Nano-cellulose modified SBR emulsified asphalt fog sealing material and preparation method and application thereof | 2021-11-24 |
| CN-113913853-A | Electrochemical deep degradation method of brominated phenolic compounds under synergistic adsorption of surfactant | 2021-11-23 |
| CN-113841691-A | Oil suspending agent containing azadirachtin and preparation method thereof | 2021-11-09 |
| CN-114085723-A | Preparation method of green fluorescent emulsion for soap | 2021-11-08 |
| CN-113913868-A | Ionic liquid electrolyte, 6N ultra-pure aluminum obtained by ionic liquid electrolyte and preparation method of ionic liquid electrolyte | 2021-10-29 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 33358762 | 2021-03-01 | The EyeIRR-IS assay: Development and evaluation of an in vitro assay to measure the eye irritation sub-categorization of liquid chemicals | Toxicology in vitro : an international journal published in association with BIBRA |
| 23792315 | 2013-08-01 | Synthesis, self-aggregation and biological properties of alkylphosphocholine and alkylphosphohomocholine derivatives of cetyltrimethylammonium bromide, cetylpyridinium bromide, benzalkonium bromide (C16) and benzethonium chloride | European journal of medicinal chemistry |
| 22766871 | 2012-01-01 | Adsorption of phenanthrene by quaternary ammonium surfactant modified peat and the mechanism involved | Water science and technology : a journal of the International Association on Water Pollution Research |
| 22007704 | 2011-11-24 | Lipophosphonoxins: new modular molecular structures with significant antibacterial properties | Journal of medicinal chemistry |
| 21111625 | 2011-01-01 | Synthesis and antibacterial activity study of a novel class of cationic anthraquinone analogs | Bioorganic & medicinal chemistry |
| 16830995 | 2006-07-18 | Incorporating intermicellar interactions in the fitting of SANS data from cationic wormlike micelles | Langmuir : the ACS journal of surfaces and colloids |
| 15916434 | 2005-06-02 | Synthesis and antibacterial properties of novel hydrolyzable cationic amphiphiles. Incorporation of multiple head groups leads to impressive antibacterial activity | Journal of medicinal chemistry |
