Benzyldimethylstearylammonium Chloride Hydrate - 10mM in DMSO , CAS No.122-19-0

CAS: 122-19-0 Cat. No.: B420955 Molecular Weight: 424.15 Beilstein Registry Number: 12(3)2212 EC Number: 204-527-9

GRADE & PURITY 10mM in DMSO

Synonyms

Benzyl dimethyl stearyl ammonium chloride | starbld0005590 | Tox21_200419 | AS-75928 | stearyldimethylbenzyl ammonium chloride | Octadecyldimethyl benzyl ammonium chloride | Orthosan MB | Alkaquat DMB-ST | Ammonyx 4002 | Benzenemethanaminium,N-dimethyl-N-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

Benzyl dimethyl stearyl ammonium chloride | starbld0005590 | Tox21_200419 | AS-75928 | stearyldimethylbenzyl ammonium chloride | Octadecyldimethyl benzyl ammonium chloride | Orthosan MB | Alkaquat DMB-ST | Ammonyx 4002 | Benzenemethanaminium, N-dimethyl-N-

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
• IUPAC Name: benzyl-dimethyl-octadecylazanium;chloride
• InChIKey: SFVFIFLLYFPGHH-UHFFFAOYSA-M
• INCHI: 1S/C27H50N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1
• Isomeric SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
• RTECS: BO7000000
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 424.15
• Beilstein: 12(3)2212
• Reaxy-Rn: 3923333
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3923333&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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Under Inert Atmosphere
• Molecular Weight: 424.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 19
• Exact Mass: 423.363 Da
• Monoisotopic Mass: 423.363 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 316.000
• 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. 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]

2. 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]

3. Hao Gao, Xiaoping Xing, Yuting Chu, Yong Dai, Hui Zhang.  (2024)  Modification of sodium montmorillonite by two quaternary ammonium surfactants with different chain lengths: Preparation, characterization and adsorption of acetaminophen.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2024.141149]