1-Dodecyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide - ≥95% , CAS No.404001-48-5

CAS: 404001-48-5 Cat. No.: D303664 Molecular Weight: 531.57 EC Number: 801-468-6

GRADE & PURITY ≥95%

Synonyms

DTXCID1027893 | 3-Dodecyl-1-methyl-1H-imidazol-3-iumbis((trifluoromethyl)sulfonyl)amide | Tox21_200594 | bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methyl-imidazol-3-ium | bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium | CAS-404

Storage

Room temperature,Argon charged,Cool

Shipped In

Normal

Specifications

Synonyms

DTXCID1027893 | 3-Dodecyl-1-methyl-1H-imidazol-3-iumbis((trifluoromethyl)sulfonyl)amide | Tox21_200594 | bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methyl-imidazol-3-ium | bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium | CAS-404

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged, Cool

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504771144
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771144
• Canonical Smiles: CCCCCCCCCCCCN1C=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-dodecyl-3-methylimidazol-3-ium
• InChIKey: RJCNRVFKCLDBEC-UHFFFAOYSA-N
• INCHI: 1S/C16H31N2.C2F6NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h14-16H,3-13H2,1-2H3;/q+1;-1
• Isomeric SMILES: CCCCCCCCCCCCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• Molecular Weight: 531.57
• Reaxy-Rn: 20016669
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20016669&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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Refractive Index: 1.44
• Molecular Weight: 531.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 13
• Exact Mass: 531.166 Da
• Monoisotopic Mass: 531.166 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 556.000
• 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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