1-Hexylpyridin-1-ium bis((trifluoromethyl)sulfonyl)amide - ≥97% , CAS No.460983-97-5

CAS: 460983-97-5 Cat. No.: H589183 Molecular Weight: 444.4 EC Number: 807-357-9

GRADE & PURITY ≥97%

Synonyms

N-Hexylpyridinium bis(trifluoromethanesulfonyl)imide | N-hexylpyridinium bis((trifluoromethyl)sulfonyl)imide | bis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium | F71983 | Pyridinium, 1-hexyl-, salt with 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

N-Hexylpyridinium bis(trifluoromethanesulfonyl)imide | N-hexylpyridinium bis((trifluoromethyl)sulfonyl)imide | bis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium | F71983 | Pyridinium, 1-hexyl-, salt with 1, 1, 1-trifluoro-N-[(trifluoromethyl)sulfonyl

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCCCC[N+]1=CC=CC=C1.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• IUPAC Name: bis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium
• InChIKey: KRGMPUIAPYZEKL-UHFFFAOYSA-N
• INCHI: 1S/C11H18N.C2F6NO4S2/c1-2-3-4-6-9-12-10-7-5-8-11-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5,7-8,10-11H,2-4,6,9H2,1H3;/q+1;-1
• Isomeric SMILES: CCCCCC[N+]1=CC=CC=C1.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• Molecular Weight: 444.4
• Reaxy-Rn: 9974524
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9974524&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinium derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinium derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinium derivatives
• Alternative Parents: Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Organic cations
• Molecular Framework: Not available
• Substituents: Pyridinium - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Trihalomethane - Azacycle - Alkyl fluoride - Alkyl halide - Hydrocarbon derivative - Halomethane - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinium derivatives. These are compounds containing a pyridinium ring, which is the cationic form of pyridine.
• 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: 444.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 444.061 Da
• Monoisotopic Mass: 444.061 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 469.000
• 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