Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
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IDENTITY
结构与身份
- 标准SMILES
- CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
- InChIKey
- QDYLMAYUEZBUFO-UHFFFAOYSA-N
- 分子式
- C25H46N+
- 平均分子量
- 360.6 g/mol
- 单同位素质量
- 360.36302547
COMPUTED
结构计算性质
- XLogP
- 9.5
- 极性表面积
- 0 Ų
- 氢键供体
- 0
- 氢键受体
- 0
- 可旋转键
- 17
- 重原子
- 26
- 形式电荷
- 1
- 复杂度
- 291
PROPERTIES
实验与物化性质
LogP
2.5
Solubility
8.5
Melting Point
54-58 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]
PHARMACOLOGY
药理信息
Protein Binding
As cetalkonium is not absorbed, this pharmacokinetic property is not relevant.
Pharmacodynamics
Cetalkonium 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-Life
As cetalkonium is not absorbed, this pharmacokinetic property is not relevant.
Metabolism/Metabolites
As 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.
ALIASES
名称与别名
Cetalkonium10328-34-4CetyldimethylbenzylammoniumCetalkonium ionCetalkonium cationbenzylhexadecyldimethylammoniumBenzyldimethylhexadecyl ammoniumFHG725432ZBenzenemethanaminium, N-hexadecyl-N,N-dimethyl-BENZENEMETHANAMINIUM, N-HEXADECYL, N,N-DIMETHYL-BENZYL(HEXADECYL)DIMETHYLAZANIUMRefChem:575292benzyl-hexadecyl-dimethylazaniumbenzyldimethylhexadecylammoniumBenzylcetyldimethylammoniumN-Benzyl-N,N-dimethylhexadecan-1-aminiumUNII-FHG725432ZCBnBrbenzyl-hexadecyl-dimethyl-ammoniumSCHEMBL233796
REACTIONS
