n-Octyltrimethylammonium Bromide - ≥98%(T) , CAS No.2083-68-3

CAS: 2083-68-3 Cat. No.: N159334 Molecular Weight: 252.24 EC Number: 629-531-1

GRADE & PURITY ≥98%(T)

Synonyms

NSC97247 | NSC-97247 | Octalone | O0163 | Ammonium, trimethyloctyl-, bromide | n-Octyltrimethylammonium bromide | Trimethyl-n-octylammonium Bromide | 1-Octanaminium, N,N,N-trimethyl-, bromide (1:1) | DTXSID70943071 | N,N,N-trimethyloctan-1-aminium bromide

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC97247 | NSC-97247 | Octalone | O0163 | Ammonium, trimethyloctyl-, bromide | n-Octyltrimethylammonium bromide | Trimethyl-n-octylammonium Bromide | 1-Octanaminium, N, N, N-trimethyl-, bromide (1:1) | DTXSID70943071 | N, N, N-trimethyloctan-1-aminium bromide

Specifications & Purity

≥98%(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504754890
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754890
• Canonical Smiles: CCCCCCCC[N+](C)(C)C.[Br-]
• IUPAC Name: trimethyl(octyl)azanium;bromide
• InChIKey: XCOHAFVJQZPUKF-UHFFFAOYSA-M
• INCHI: 1S/C11H26N.BrH/c1-5-6-7-8-9-10-11-12(2,3)4;/h5-11H2,1-4H3;1H/q+1;/p-1
• Isomeric SMILES: CCCCCCCC[N+](C)(C)C.[Br-]
• WGK Germany: 3
• RTECS: RG8275000
• Molecular Weight: 252.24
• Reaxy-Rn: 3628448
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3628448&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetraalkylammonium salts
• Alternative Parents: Organopnictogen compounds Organic bromide salts Hydrocarbon derivatives Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetraalkylammonium salt - Organopnictogen compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
• External Descriptors: quaternary ammonium salt - bromide salt

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water
• Sensitivity: Moisture sensitive
• Melt Point(°C): 217°C
• Molecular Weight: 252.230 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 251.125 Da
• Monoisotopic Mass: 251.125 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 91.700
• 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

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