Benzyldimethylhexylammonium chloride - ≥96% , CAS No.22559-57-5

CAS: 22559-57-5 Cat. No.: B344565 Molecular Weight: 255.83 EC Number: 626-308-0

GRADE & PURITY ≥96%

Synonyms

SCHEMBL3412849 | Benzylhexyldimethylammonium chloride | benzyl-hexyl-dimethylazanium;chloride | Q27280178 | Ammonium, benzylhexyldimethyl-, chloride | Benzenemethanaminium, N-hexyl-N,N-dimethyl-, chloride | Benzenemethanaminium, N-hexyl-N,N-dimethyl-, chl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL3412849 | Benzylhexyldimethylammonium chloride | benzyl-hexyl-dimethylazanium;chloride | Q27280178 | Ammonium, benzylhexyldimethyl-, chloride | Benzenemethanaminium, N-hexyl-N, N-dimethyl-, chloride | Benzenemethanaminium, N-hexyl-N, N-dimethyl-, chl

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504769395
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769395
• Canonical Smiles: CCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
• IUPAC Name: benzyl-hexyl-dimethylazanium;chloride
• InChIKey: BNDXNEVHWSOJGV-UHFFFAOYSA-M
• INCHI: 1S/C15H26N.ClH/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15;/h7-9,11-12H,4-6,10,13-14H2,1-3H3;1H/q+1;/p-1
• Isomeric SMILES: CCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
• WGK Germany: 3
• UN Number: 2923
• Packing Group: III
• Molecular Weight: 255.83
• Reaxy-Rn: 4045485
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4045485&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 Organic chloride salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyldimethylbenzylammonium chloride - Phenylmethylamine - Benzylamine - Aralkylamine - Tetraalkylammonium salt - Quaternary ammonium salt - Organic nitrogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Amine - Organic cation - 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

Chemical and Physical Properties

• Molecular Weight: 255.820 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 255.175 Da
• Monoisotopic Mass: 255.175 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 168.000
• 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

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