Dodecylbis(2-hydroxyethyl)methylammonium chloride - ≥50%, aqueous solution , CAS No.22340-01-8

CAS: 22340-01-8 Cat. No.: D1374168 Molecular Weight: 323.95 EC Number: 244-921-8

GRADE & PURITY ≥50%, aqueous solution

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥50%, aqueous solution

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥50%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCC[N+](C)(CCO)CCO.[Cl-]
• IUPAC Name: dodecyl-bis(2-hydroxyethyl)-methylazanium;chloride
• InChIKey: YBRQEOLOGGLDGM-UHFFFAOYSA-M
• INCHI: 1S/C17H38NO2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-18(2,14-16-19)15-17-20;/h19-20H,3-17H2,1-2H3;1H/q+1;/p-1
• Isomeric SMILES: CCCCCCCCCCCC[N+](C)(CCO)CCO.[Cl-]
• Molecular Weight: 323.95
• Reaxy-Rn: 3739706
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3739706&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: 1,2-aminoalcohols Primary alcohols Organopnictogen compounds Organic zwitterions Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetraalkylammonium salt - 1,2-aminoalcohol - Alkanolamine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organic zwitterion - Primary alcohol - Organooxygen compound - Amine - Alcohol - 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: 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: 323.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 15
• Exact Mass: 323.259 Da
• Monoisotopic Mass: 323.259 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 191.000
• 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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