Benzyldodecyldimethylammonium Chloride Dihydrate - Moligand™,≥95% , CAS No.147228-80-6

CAS: 147228-80-6 Cat. No.: B405148 Peso molecular: 376.02

GRADE & PURITY Moligand™, ≥95%

Synonyms

Benzyldimethyldodecylammonium Chloride Dihydrate

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

Benzyldimethyldodecylammonium Chloride Dihydrate

Especificaciones y pureza

Moligand™, ≥95%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Grado

Moligand™

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.O.O.[Cl-]
• IUPAC Name: benzyl-dodecyl-dimethylazanium;chloride;dihydrate
• InChIKey: ORJHCWPHEPKXRE-UHFFFAOYSA-M
• INCHI: 1S/C21H38N.ClH.2H2O/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;;;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H;2*1H2/q+1;;;/p-1
• Isómeros SMILES: CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.O.O.[Cl-]
• RTECS: BO6821500
• CAS alternativo: 139-07-1
• Número ONU: 1759
• Grupo de embalaje: III
• Peso molecular: 376.02
• Reaxy-Rn: 38211071
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38211071&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 Organic oxides Organic chloride salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyldimethylbenzylammonium chloride - Benzylamine - Phenylmethylamine - Aralkylamine - Quaternary ammonium salt - Tetraalkylammonium salt - Hydrocarbon derivative - Organic oxide - Organic chloride salt - Amine - Organic salt - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic cation - 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water
• Sensibilidad: Hygroscopic
• Punto de fusión (°C): 44 °C
• Peso molecular: 376.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 13
• Exact Mass: 375.29 Da
• Monoisotopic Mass: 375.29 Da
• Topological Polar Surface Area: 2.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 240.000
• 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

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