Benzalkonium chloride - ≥95% , CAS No.63449-41-2

CAS: 63449-41-2 Cat. No.: B103603 Formule: C₆H₅CH₂N(CH₃)₂RCl (R=C₈H₁₇ to C₁₈H₃₇) Beilstein Registry Number: 4062599 Numéro CE: 264-151-6

GRADE & PURITY ≥95%

Synonyms

Benzyldimethyldecylammonium chloride | BENZYLDECYLDIMETHYLAMMONIUM CHLORIDE | decyldimethylbenzyl ammonium chloride | benzyl-decyl-dimethylazanium;chloride | FT-0629866 | C8-18-Alkydimethylbenzyl ammonium chlorides | CCRIS 4586 | DTXSID7040780 | Benzalkon

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Vue d’ensemble

Benzalkonium chloride is a cationic detergent that is a member of quaternary ammonium compounds (QACs).
Benzalkonium chloride has been used in a study to assess its action on epithelia conjunctival cells in vitro. 1 It has also been used in a study to investigate its effects on living rabbit cornea by in vivo Tandem scanning confocal microscopy.

Specifications

Synonymes

Benzyldimethyldecylammonium chloride | BENZYLDECYLDIMETHYLAMMONIUM CHLORIDE | decyldimethylbenzyl ammonium chloride | benzyl-decyl-dimethylazanium;chloride | FT-0629866 | C8-18-Alkydimethylbenzyl ammonium chlorides | CCRIS 4586 | DTXSID7040780 | Benzalkon

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Protected from light,Room temperature,Argon charged

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Pubchem Sid: 508814404
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508814404
• Sourires canoniques: [Cl-].CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
• IUPAC Name: benzyl-decyl-dimethylazanium;chloride
• InChIKey: TTZLKXKJIMOHHG-UHFFFAOYSA-M
• INCHI: 1S/C19H34N.ClH/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19;/h11-13,15-16H,4-10,14,17-18H2,1-3H3;1H/q+1;/p-1
• Isomères SMILES: CCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
• WGK Allemagne: 2
• CAS alternatif: 8001-54-5
• Numéro ONU: 3267
• Groupe d'emballage: I
• Beilstein: 4062599
• Reaxy-Rn: 3578562
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3578562&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Alkyldimethylbenzylammonium halides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Alkyldimethylbenzylammonium halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyldimethylbenzylammonium chlorides
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Tetraalkylammonium salts Organopnictogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyldimethylbenzylammonium chloride - Phenylmethylamine - Benzylamine - Aralkylamine - Tetraalkylammonium salt - Quaternary ammonium salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyldimethylbenzylammonium chlorides. These are organic compounds consisting of a quaternary ammonium group substituted with a benzyl group, two methyl groups as well as an alkyl chain. These compounds also contain a chlorine ion and have the general structure R1[N+](CH3)(CH3)R2.[Cl-], where R1 = benzyl group and R2 = alkyl chain.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Cibles associées (humaines)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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VDR Tclin Vitamin D receptor (26531 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

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Cibles associées (non humaines)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Light sensitive.Moisture sensitive
• Poids moléculaire: 311.900 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 11
• Exact Mass: 311.238 Da
• Monoisotopic Mass: 311.238 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 216.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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