N-Ethylpyridinium Bis(trifluoromethylsulfony)imide - ≥98% , CAS No.187863-42-9

CAS: 187863-42-9 Cat. No.: N305268 Molecular Weight: 416.35 EC Number: 801-366-1

GRADE & PURITY ≥98%

Synonyms

D89147 | B5571 | n-Butylpyridinium | 1-ButylpyridiniumBis(trifluoromethanesulfonyl)imide | BS-44779 | bis(trifluoromethylsulfonyl)azanide;1-butylpyridin-1-ium | 1-Butylpyridinium bis(trifluoromethylsulfonyl)imide | SCHEMBL1358752 | MFCD16038143 | 1-Butylp

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Specifications

Synonyms

D89147 | B5571 | n-Butylpyridinium | 1-ButylpyridiniumBis(trifluoromethanesulfonyl)imide | BS-44779 | bis(trifluoromethylsulfonyl)azanide;1-butylpyridin-1-ium | 1-Butylpyridinium bis(trifluoromethylsulfonyl)imide | SCHEMBL1358752 | MFCD16038143 | 1-Butylp

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197915
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197915
• Canonical Smiles: CCCC[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-butylpyridin-1-ium
• InChIKey: XHIHMDHAPXMAQK-UHFFFAOYSA-N
• INCHI: 1S/C9H14N.C2F6NO4S2/c1-2-3-7-10-8-5-4-6-9-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6,8-9H,2-3,7H2,1H3;/q+1;-1
• Isomeric SMILES: CCCC[N+]1=CC=CC=C1.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• Molecular Weight: 416.35
• Reaxy-Rn: 9971932
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9971932&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

• Sensitivity: Hygroscopic
• Refractive Index: 1.44
• Molecular Weight: 416.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 416.03 Da
• Monoisotopic Mass: 416.03 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 449.000
• 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

References

1. Wanqing Sun, Jilei Xu, Lei Li, Zhu Liu, Zuoyi Xiao, Qingda An, Jiahui Huang.  (2025)  Production of 5,5′(oxy-bis(methylene)) bis-2-furfural from 5-hydroxymethylfurfural through the hydrogen-bonding catalysis of ionic liquids.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2025.114842]