Cetrimide - ≥98% , CAS No.8044-71-1

CAS: 8044-71-1 Cat. No.: C304689 Molecular Weight: 336.39 EC Number: 617-073-5

GRADE & PURITY ≥98%

Synonyms

1119-97-7|Cetrimide|Myristyltrimethylammonium bromide|Tetradecyltrimethylammonium bromide|Tetradonium bromide|8044-71-1|MITMAB|N,N,N-trimethyltetradecan-1-aminium bromide|Tetradecyl Trimethyl Ammonium Bromide|Mytab|Myrtrimonium bromide|TTAB|Tetradonium br

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

1119-97-7 | Cetrimide | Myristyltrimethylammonium bromide | Tetradecyltrimethylammonium bromide | Tetradonium bromide | 8044-71-1 | MITMAB | N, N, N-trimethyltetradecan-1-aminium bromide | Tetradecyl Trimethyl Ammonium Bromide | Mytab | Myrtrimonium bromide | TTAB | Tetradonium br

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181956
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181956
• Canonical Smiles: CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
• IUPAC Name: trimethyl(tetradecyl)azanium;bromide
• InChIKey: CXRFDZFCGOPDTD-UHFFFAOYSA-M
• INCHI: 1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1
• Isomeric SMILES: CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
• Alternate CAS: 1119-97-7
• Molecular Weight: 336.39
• Reaxy-Rn: 3633227
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3633227&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: organic molecular entity

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: 336.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 13
• Exact Mass: 335.219 Da
• Monoisotopic Mass: 335.219 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 157.000
• 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

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