Benzyldimethylstearylammonium Chloride Hydrate - ≥98%(T) , CAS No.122-19-0

CAS: 122-19-0 Cat. No.: B152313 Peso molecular: 424.15 Beilstein Registry Number: 12(3)2212 Número EC: 204-527-9

GRADE & PURITY ≥98%(T)

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

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

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-

Especificaciones y pureza

≥98%(T)

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%(T)

Nombres e identificadores

• Pubchem Sid: 504753427
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753427
• Sonrisas canónicas: 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
• Isómeros SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
• RTECS: BO7000000
• Número ONU: 2811
• Grupo de embalaje: I
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Alkyldimethylbenzylammonium halides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water; Soluble in Acetone,Benzene,Chloroform
• Sensibilidad: Under Inert Atmosphere
• Peso molecular: 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

Referencias

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]