Benzyldimethyloctylammonium chloride - ≥95% , CAS No.959-55-7

CAS: 959-55-7 Cat. No.: B337480 Molecular Weight: 283.88 EC Number: 213-502-1

GRADE & PURITY ≥95%

Synonyms

AMMONIUM, BENZYLDIMETHYLOCTYL-, CHLORIDE | Benzenemethanaminium, N,N-dimethyl-N-octyl-, chloride | benzyl-dimethyl-octylazanium;chloride | OC19CZY82T | MFCD00145757 | N,N-Dimethyl-N-octylbenzenemethanaminium chloride | CAPRYLYLALKONIUM CHLORIDE | HY-12639

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

AMMONIUM, BENZYLDIMETHYLOCTYL-, CHLORIDE | Benzenemethanaminium, N, N-dimethyl-N-octyl-, chloride | benzyl-dimethyl-octylazanium;chloride | OC19CZY82T | MFCD00145757 | N, N-Dimethyl-N-octylbenzenemethanaminium chloride | CAPRYLYLALKONIUM CHLORIDE | HY-12639

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504752488
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752488
• Canonical Smiles: CCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
• IUPAC Name: benzyl-dimethyl-octylazanium;chloride
• InChIKey: PXFDQFDPXWHEEP-UHFFFAOYSA-M
• INCHI: 1S/C17H30N.ClH/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17;/h9-11,13-14H,4-8,12,15-16H2,1-3H3;1H/q+1;/p-1
• Isomeric SMILES: CCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
• WGK Germany: 3
• UN Number: 3261
• Packing Group: II
• Molecular Weight: 283.88
• Reaxy-Rn: 3771220
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3771220&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Associated Targets(Human)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Molecular Weight: 283.900 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 9
• Exact Mass: 283.207 Da
• Monoisotopic Mass: 283.207 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 192.000
• 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

XLogP3

References

1. Yilin Xu, Xiulian Yang, He Zhu, Han Lu, Yunbing Tang, Yinghao Huang, Ren-shan Ge, Yi Liu, Wei Chen.  (2025)  Chain Length-Dependent Inhibition of Human and Rat Placental Aromatase by Benzalkonium Disinfectants: Experimental, Quantitative Structure–Activity Relationship, and In Silico Docking Insights.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:40987584] [10.1021/acs.est.5c05481]

2. Qingyuan Wang, Huiqian Zhang, Feilu Wang, Yubin Xu, Zixuan Zheng, Shaowei Wang, Ren-shan Ge, Xiaoheng Li.  (2026)  Benzalkonium disinfectants as emerging endocrine disruptors: Inhibition of 11β-Hydroxysteroid dehydrogenase 2 in human and rat models via steric and hydrophobic mechanisms: SPR and docking and enzymatic analysis.  BIOORGANIC CHEMISTRY,      [PMID:41679205] [10.1016/j.bioorg.2026.109594]