Hexadecylpyridinium bromide

Inquiry

Molecular Formula:

C21H38BrN

Molecular Weight:

384.44

CAS Number:

140-72-7

Catalog Number:

140-72-7

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

Canonical 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.

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.

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

383.21876 g/mol

Monoisotopic Mass

383.21876 g/mol

Topological Polar Surface Area

3.9Å²

Heavy Atom Count

Formal Charge

Complexity

208

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

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

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