Cetalkonium

HCID 31203CAS 10328-34-4

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Grundinformationen

Standard-SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIKey: QDYLMAYUEZBUFO-UHFFFAOYSA-N
Summenformel: C25H46N+
Durchschnittliche Molmasse: 360,6 g/mol
Monoisotopische Masse: 360,36302547

Namen und Bezeichner

Bevorzugter Name: Cetalkonium
IUPAC: benzyl-hexadecyl-dimethylazanium
Englischer Name: cetyldimethylbenzylammonium
Molmasse: 0

Namen und Synonyme

Cetalkonium10328-34-4CetyldimethylbenzylammoniumCetalkonium ionCetalkonium cationbenzylhexadecyldimethylammoniumBenzyldimethylhexadecyl ammoniumFHG725432ZBenzenemethanaminium, N-hexadecyl-N,N-dimethyl-BENZENEMETHANAMINIUM, N-HEXADECYL, N,N-DIMETHYL-BENZYL(HEXADECYL)DIMETHYLAZANIUMRefChem:575292

Weitere Namen anzeigen

Benzyldimethylhexadecylammonium cation

benzyl-hexadecyl-dimethylazaniumbenzyldimethylhexadecylammoniumBenzylcetyldimethylammoniumN-Benzyl-N,N-dimethylhexadecan-1-aminiumUNII-FHG725432ZCBnBrbenzyl-hexadecyl-dimethyl-ammoniumSCHEMBL233796

Datenbank-Bezeichner

CAS: 10328-34-4
PubChem CID: 31203
DTXSID: DTXSID3047007
ChEMBL: CHEMBL1624075
ChEBI: CHEBI:135523
UNII: FHG725432Z
Nikkaji: J238.579A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 9,5
Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 17
Schwere Atome: 26
Formalladung: 1
Komplexität: 291

Experimentelle und physikochemische Eigenschaften

LogP2.5

Solubility8.5

Melting Point54-58 ºC

Collision Cross Section · 2 Einträge

208.9 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID3041665]

214.8 Å² [M]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 71.5 · 71.5-72.5 °C

Chemie und Industrie

Pharmakologische Informationen

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 · 1 Eintrag

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 · 4 Einträge

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.