Benzyldimethyltetradecylammonium chloride hydrate - ≥98% , CAS No.139-08-2

CAS: 139-08-2 Cat. No.: B105316 Molecular Weight: 368.05(as Anhydrous) Beilstein Registry Number: 4062599 EC Number: 205-352-0

GRADE & PURITY ≥98%

Synonyms

DSSTox_GSID_28460 | Miristalkonium chloride (INN) | MYRISTALKONIUM CHLORIDE [INCI] | HSDB 5627 | N-Benzyl-N,N-dimethyl-1-tetradecanaminium chloride | Alpagelle (TN) | CAS-68424-85-1 | MIRISTALKONIUM CHLORIDE [MART.] | MIRISTALKONIUM CHLORIDE [WHO-DD] | N,

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

Benzyldimethyltetradecylammonium chloride is a quaternary ammonium halide useful for eye care or for the treatment of eye conditions.

Benzyldimethyltetradecylammonium chloride  is a general cationic surfactant that is also used as a phase transfer catalyst in:

· The synthesis of triazine containing fluoropolymer with linear dielectric properties.

· The preparation of mixed micelle with tetradecyltrimethylammonium (TTAB) and tetradecyltriphenylphosphonium bromides.

Specifications

Synonyms

DSSTox_GSID_28460 | Miristalkonium chloride (INN) | MYRISTALKONIUM CHLORIDE [INCI] | HSDB 5627 | N-Benzyl-N, N-dimethyl-1-tetradecanaminium chloride | Alpagelle (TN) | CAS-68424-85-1 | MIRISTALKONIUM CHLORIDE [MART.] | MIRISTALKONIUM CHLORIDE [WHO-DD] | N,

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751726
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751726
• Canonical Smiles: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
• IUPAC Name: benzyl-dimethyl-tetradecylazanium;chloride
• InChIKey: OCBHHZMJRVXXQK-UHFFFAOYSA-M
• INCHI: 1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1
• Isomeric SMILES: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
• WGK Germany: 2
• RTECS: BO7150000
• Alternate CAS: 16287-71-1
• Molecular Weight: 368.05(as Anhydrous)
• Beilstein: 4062599
• Reaxy-Rn: 4062599
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4062599&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

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Aspergillus niger (16508 Activities)

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Plasmodium falciparum (966862 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in diethyl ether
• Melt Point(°C): 63 - 65 °C - lit
• Molecular Weight: 368.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 15
• Exact Mass: 367.301 Da
• Monoisotopic Mass: 367.301 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 265.000
• 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. Yimei Tang, Kuan Yang, Siyu Zhao, Qingqing Chen, Lan Qin, Bei Qin.  (2023)  Evaluation of Solubility, Physicochemical Properties, and Cytotoxicity of Naproxen-Based Ionic Liquids.  ACS Omega,      [PMID:36910967] [10.1021/acsomega.2c07044]

2. Rui Wang, Song Liu, Feng-shou Sun, Xin Yu, Xiao Liu, Bei-xing Li, Wei Mu, Da-xia Zhang, Feng Liu.  (2022)  Balance the rapid release of insecticide microcapsules using double-layer shielding effect when the foliar application.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2022.140899]

3. Xiyu Zang, Mingfeng Chang, Lan Zheng, Yingying Zhou, Yuqi Wang, Jiahao Ren, Le Wu, Xiaolong Han, Qian Wang, Jinqiao Wu.  (2019)  Synthesis and characterization of novel poly(ionic liquid)s and their viscosity-increasing effect.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2019.112044]

4. Lingxi Yang, Lina Zou, Gaiping Li, Baoxian Ye.  (2015)  Simple and rapid determination of trace iodide by cathodic stripping voltammetry.  TALANTA,      [PMID:26592656] [10.1016/j.talanta.2015.09.048]

5. Chengcheng Fan, Chenhuan Wang, Bin Zhao, Zixuan Cai, Qianqian Wang, Lin Hao, Zhi Wang, Qiuhua Wu, Chun Wang.  (2024)  Preparation of ionic porous polymers for extraction of four phenolic endocrine disrupting chemicals from fish and water samples.  FOOD CHEMISTRY,      [PMID:38636285] [10.1016/j.foodchem.2024.139270]