1-ヘキサデシルピリジン-1-イウム

Cetylpyridinium

HCID 2683CAS 123-03-5

基本情報

標準SMILES
CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIKey
NEUSVAOJNUQRTM-UHFFFAOYSA-N
分子式
C21H38N+
平均分子量
304.5 g/mol
単同位体質量
304.29987664

概要

Cetylpyridinium is a pyridinium ion.

名称と識別子

優先名称
Cetylpyridinium
IUPAC
1-hexadecylpyridin-1-ium
現地名
1-ヘキサデシルピリジン-1-イウム
英語名
Cetylpyridinium
分子式
C21H38N
分子量
0

名称と別名

CETYLPYRIDINIUM1-hexadecylpyridin-1-ium7773-52-61-hexadecylpyridiniumCetylpyridinumHexadecylpyridiniumN-HexadecylpyridiniumCUB7JI0JV3Pyridinium, 1-hexadecyl-CHEBI:32914CetylpyridiumRefChem:54759
名称をさらに表示
1-ヘキサデシルピリジニウムセープリン1-セチルピリジニウムセチルピリジニウム1-ヘキサデシルピリジン-1-イウム
MLS0026959071-cetylpyridiniumSMR001398783UNII-CUB7JI0JV3BRN 1431415cethylpyridinium5-20-05-00233 (Beilstein Handbook Reference)1-Hexadecyl-pyridinium

データベース識別子

CAS
123-03-5、7773-52-6
PubChem CID
2683
DTXSID
DTXSID8047979
ChEMBL
CHEMBL305906
ChEBI
CHEBI:32914
UNII
CUB7JI0JV3
Nikkaji
J66.625D

物性

構造計算による物性

XLogP
8.7
極性表面積
3.9 Ų
水素結合供与体数
0
水素結合受容体数
0
回転可能結合数
15
重原子数
22

実験および物理化学的性質

Drugs · 2 件

Pharmaceuticals

Pharmaceuticals -> Listed in ZINC15

PesticidesBiocide
Collision Cross Section · 2 件

193.4 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID3033307]

195.66 Ų [M]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点
79 · 79-82 °C

化学と産業

薬理情報

ATC Code · 6 件

R - Respiratory system

D - Dermatologicals

D - Dermatologicals

B - Blood and blood forming organs

QR - Respiratory system

QD - Dermatologicals

Protein Binding · 1 件

No readily available data regarding the protein binding of cetylpyridinium chloride is available and various products that actually contain cetylpyridinium chloride as an active ingredient suggest that no pharmacokinetic data are available for the agent.

Pharmacodynamics · 1 件

Cetylpyridinium chloride is considered a cationic disinfectant with properties and uses similar to other such cationic surfactants. In particular, cetylpyridinium chloride has demonstrated a rapid bactericidal and fungicide effect on gram-positive pathogens and yeasts, respectively. Cetylpyridinium chloride is subsequently utilized in a variety of preparations for the local treatment of minor infections. Despite the variety of formulations in which cetylpyridinium chloride may appear as an active ingredient, it is generally accepted that it only elicits a local effect owing to the compound's relatively poor absorption by route of exposure.

Mechanism of Action · 1 件

When incorporated into mouthwashes, toothpastes, lozenges, or mouth sprays, cetylpyridinium chloride is expected to elicit a mechanism of action that decreases new dental plaque growth, decreases or removes existing dental plaque, diminishes the growth of pathogenic bacteria, and inhibits the production of virulence factors. Cetylpyridinium chloride is a quaternary ammonium compound that demonstrates a broad spectrum anti-bacterial activity. It possesses a cationic surface active agent surfactant which can absorb readily to oral surfaces. The molecules of this agent have both hydrophilic and hydrophobic groups. In action, the positively charged hydrophilic region of cetylpyridinium chloride molecules enables the compound to interact with microbial cell surfaces and even integrate into the bacterial cytoplasmic membrane. Consequently, there is a resultant disruption of bacterial membrane integrity causing a leakage of bacterial cytoplasmic components, interference with cellular metabolism, inhibition of cell growth, and ultimately - cell death. Moreover, cetylpyridinium chloride can also inhibit the synthesis of insoluble glucan by streptococcal glucosyltransferase, adsorb to pellicle-covered enamel, and inhibit co-adhesion of bacteria, and bind streptococcus mutans biofilms. This ability of cetylpyridinium chloride to be able to adsorb to pellicle covered enamel imparts substantivity to the compound molecules - that is retention in the mouth and continued antimicrobial activity for a period of time after rinsing. Taking these mechanisms into consideration, cetylpyridinium chloride may be considered an active ingredient that is effective in the treatment and prevention of bacterial or fungal disorders of the oropharyngeal cavity.

Biological Half-Life · 1 件

No readily available data regarding the half-life of cetylpyridinium chloride is available and various products that actually contain cetylpyridinium chloride as an active ingredient suggest that no pharmacokinetic data are available for the agent.

Metabolism/Metabolites · 1 件

No readily available data regarding the metabolism of cetylpyridinium chloride is available and various products that actually contain cetylpyridinium chloride as an active ingredient suggest that no pharmacokinetic data are available for the agent.

用途と製造

UsesUse (kg; approx.) in Germany (2009): >100

サプライヤー1 社

Yick-Vic Chemicals & Pharmaceuticals (HK) Ltd(852)2541 2772

関連反応

6 件

関連ノート

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