基本情報
- 標準SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1- InChIKey
QDYLMAYUEZBUFO-UHFFFAOYSA-N- 分子式
- C25H46N+
- 平均分子量
- 360.6 g/mol
- 単同位体質量
- 360.36302547
名称と識別子
- 優先名称
- Cetalkonium
- IUPAC
- benzyl-hexadecyl-dimethylazanium
- 英語名
- cetyldimethylbenzylammonium
- 分子量
- 0
名称と別名
Cetalkonium10328-34-4CetyldimethylbenzylammoniumCetalkonium ionCetalkonium cationbenzylhexadecyldimethylammoniumBenzyldimethylhexadecyl ammoniumFHG725432ZBenzenemethanaminium, N-hexadecyl-N,N-dimethyl-BENZENEMETHANAMINIUM, N-HEXADECYL, N,N-DIMETHYL-BENZYL(HEXADECYL)DIMETHYLAZANIUMRefChem:575292
名称をさらに表示
Benzyldimethylhexadecylammonium cation
benzyl-hexadecyl-dimethylazaniumbenzyldimethylhexadecylammoniumBenzylcetyldimethylammoniumN-Benzyl-N,N-dimethylhexadecan-1-aminiumUNII-FHG725432ZCBnBrbenzyl-hexadecyl-dimethyl-ammoniumSCHEMBL233796
データベース識別子
- CAS
10328-34-4- PubChem CID
- 31203
- DTXSID
DTXSID3047007- ChEMBL
CHEMBL1624075- ChEBI
CHEBI:135523- UNII
- FHG725432Z
- Nikkaji
- J238.579A
物性
構造計算による物性
- XLogP
- 9.5
- 極性表面積
- 0 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
- 17
- 重原子数
- 26
- 形式電荷
- 1
- 複雑度
- 291
実験および物理化学的性質
LogP2.5
Solubility8.5
Melting Point54-58 ºC
Collision Cross Section
208.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID3041665]
214.8 Ų [M]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 融点
- 71.5 · 71.5-72.5 °C
化学と産業
薬理情報
Protein BindingAs cetalkonium is not absorbed, this pharmacokinetic property is not relevant.
PharmacodynamicsCetalkonium is an antimicrobial agent and it has shown to be effective against both gram-positive, gram-negative bacteria and fungi. From this property, it has been shown to present a better activity against the gram-negative organisms.
Mechanism of Action
The activity of cetalkonium is based on the creation of a positive charge which permits a bio-adhesive property to negative surfaces. This property allows cetalkonium to disrupt the cell membrane, inactivate enzymes and denature proteins. This type of mechanism allows this type of agents to present a broad spectrum.
Biological Half-LifeAs cetalkonium is not absorbed, this pharmacokinetic property is not relevant.
Metabolism/MetabolitesAs cetalkonium is not absorbed, this pharmacokinetic property is not relevant.
Absorption, Distribution and Excretion
Cetalkonium is used mainly topically and it is not absorbed. When administered orally and parenterally, cetalkonium absorption may happen but it is very insignificant.
As cetalkonium is not absorbed, this pharmacokinetic property is not relevant. When administered orally, most of the administered dose is excreted unchanged in the feces as it is very poorly absorbed.
As cetalkonium is not absorbed, this pharmacokinetic property is not relevant.
As cetalkonium is not absorbed, this pharmacokinetic property is not relevant.
上流・下流製品情報
上流原料
サプライヤー1 社
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
関連反応
3 件
関連ノート
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