Cloruro de bencildimetiltetradecilamonio dihidrato - ≥98% , CAS No.147228-81-7

CAS: 147228-81-7 Cat. No.: B167374 Peso molecular: 404.07 Beilstein Registry Number: 4062600 Número EC: 629-491-5

GRADE & PURITY ≥98%

Synonyms

CAS-147228-81-7 | Benzyldimethyltetradecylammonium chloride dihydrate, 98% | benzyldimethyltetradecyl ammonium chloride dihydrate | NCGC00166405-01 | Tetradecyldimethylbenzylammonium chloride dihydrate | AS-19605 | N-Benzyl-N,N-dimethyltetradecan-1-aminiu

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

CAS-147228-81-7 | Benzyldimethyltetradecylammonium chloride dihydrate, 98% | benzyldimethyltetradecyl ammonium chloride dihydrate | NCGC00166405-01 | Tetradecyldimethylbenzylammonium chloride dihydrate | AS-19605 | N-Benzyl-N, N-dimethyltetradecan-1-aminiu

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.O.O.[Cl-]
• IUPAC Name: benzyl-dimethyl-tetradecylazanium;chloride;dihydrate
• InChIKey: YLPZVNXGKBIJBW-UHFFFAOYSA-M
• INCHI: 1S/C23H42N.ClH.2H2O/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;2*1H2/q+1;;;/p-1
• Isómeros SMILES: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.O.O.[Cl-]
• WGK Alemania: 2
• Peso molecular: 404.07
• Beilstein: 4062600
• Reaxy-Rn: 14769605
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14769605&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 oxides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyldimethylbenzylammonium chloride - Benzylamine - Phenylmethylamine - Aralkylamine - Quaternary ammonium salt - Tetraalkylammonium salt - Amine - Hydrocarbon derivative - Organic chloride salt - Organic oxide - Organic salt - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 63-65 °C
• Peso molecular: 404.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 15
• Exact Mass: 403.322 Da
• Monoisotopic Mass: 403.322 Da
• Topological Polar Surface Area: 2.000 Ų
• Heavy Atom Count: 27
• 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: 4

XLogP3

Referencias

1. Ziyue Ling, Chunji Jiang, Xianda Liu, Yupei Li, Weifeng Zhao, Changsheng Zhao.  (2023)  Histidine-inspired polyacrylonitrile-based adsorbent with excellent hemocompatibility for the simultaneous removal of bacteria and endotoxin in septic blood.  COMPOSITES PART B-ENGINEERING,      [PMID:] [10.1016/j.compositesb.2023.110994]