Basic information
- CAS
10328-34-4- Standard SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1- InChIKey
QDYLMAYUEZBUFO-UHFFFAOYSA-N- Molecular formula
- C25H46N+
- Average molar mass
- 360.6 g/mol
- Monoisotopic mass
- 360.36302547
Names & identifiers
- Preferred name
- Cetalkonium
- IUPAC
- benzyl-hexadecyl-dimethylazanium
- English name
- cetyldimethylbenzylammonium
- Molecular weight
- 0
Names & synonyms
Cetalkonium10328-34-4CetyldimethylbenzylammoniumCetalkonium ionCetalkonium cationbenzylhexadecyldimethylammoniumBenzyldimethylhexadecyl ammoniumFHG725432ZBenzenemethanaminium, N-hexadecyl-N,N-dimethyl-BENZENEMETHANAMINIUM, N-HEXADECYL, N,N-DIMETHYL-BENZYL(HEXADECYL)DIMETHYLAZANIUMRefChem:575292
Show more names
Benzyldimethylhexadecylammonium cation
benzyl-hexadecyl-dimethylazaniumbenzyldimethylhexadecylammoniumBenzylcetyldimethylammoniumN-Benzyl-N,N-dimethylhexadecan-1-aminiumUNII-FHG725432ZCBnBrbenzyl-hexadecyl-dimethyl-ammoniumSCHEMBL233796
Database identifiers
- CAS
10328-34-4- PubChem CID
- 31203
- DTXSID
DTXSID3047007- ChEMBL
CHEMBL1624075- ChEBI
CHEBI:135523- UNII
- FHG725432Z
- Nikkaji
- J238.579A
Properties
Computed structural properties
- XLogP
- 9.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 17
- Heavy atoms
- 26
- Formal charge
- 1
- Complexity
- 291
Experimental & physicochemical properties
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]
Physicochemical properties
- Melting point
- 71.5 · 71.5-72.5 °C
- FDA UNII
- 725432 Z · FHG725432Z
Chemistry & industry
Pharmacology
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.
Upstream & downstream products
Upstream raw materials
Suppliers1 total
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
Additional notes
DefinitionChEBI: Cetalkonium chloride is an aromatic amine.
Related reactions
3 records
Compound notes
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