1-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide - ≥97% , CAS No.178631-04-4

CAS: 178631-04-4 Cat. No.: M404693 Molecular Weight: 475.47 EC Number: 801-466-5

GRADE & PURITY ≥97%

Synonyms

M3039 | 1-octyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide | F71500 | Tox21_200842 | LECQXINNQGHJBM-UHFFFAOYSA-N | 1H-Imidazolium, 1-methyl-3-octyl-, salt with 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide (1:1) | A917566 | 1-

Storage

Argon charged,Room temperature

Specifications

Synonyms

M3039 | 1-octyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide | F71500 | Tox21_200842 | LECQXINNQGHJBM-UHFFFAOYSA-N | 1H-Imidazolium, 1-methyl-3-octyl-, salt with 1, 1, 1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide (1:1) | A917566 | 1-

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197916
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197916
• Canonical Smiles: CCCCCCCCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• IUPAC Name: bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylimidazol-1-ium
• InChIKey: LECQXINNQGHJBM-UHFFFAOYSA-N
• INCHI: 1S/C12H23N2.C2F6NO4S2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h10-12H,3-9H2,1-2H3;/q+1;-1
• Isomeric SMILES: CCCCCCCCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• Molecular Weight: 475.47
• Reaxy-Rn: 8816186
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8816186&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Not available
• Substituents: N-substituted imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Trihalomethane - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic salt - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Refractive Index: 1.44
• Molecular Weight: 475.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 9
• Exact Mass: 475.103 Da
• Monoisotopic Mass: 475.103 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 510.000
• 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. Chun Bi, Wen Fei, Haoquan Zhang, Jian Song, Shixing Chen, Yanzhi Dou, Shiping Song, Yifu Zhuang, Lei Cao.  (2025)  Carbon Nanotube-Induced Enzyme Polymerization for Wearable Multifunctional Biosensors in Sweat Analysis.  JACS Au,      [PMID:41614155] [10.1021/jacsau.5c01340]