N-Propyl-3-methylpyridinium bis(trifluoromethylsulfonyl)imide - ≥99% , CAS No.817575-06-7

CAS: 817575-06-7 Cat. No.: N281608 Molecular Weight: 416.36 EC Number: 801-365-6

GRADE & PURITY ≥99%

Synonyms

MFCD03788933 | PMPIm | 3-Methyl-1-propylpyridinium bis(trifluormethylsulfonyl)imide, >=97.0% (HPLC) | bis(trifluoromethylsulfonyl)azanide;3-methyl-1-propylpyridin-1-ium | 3-Methyl-1-propylpyridinium bis(trifluormethylsulphonyl)imide | 3-methyl-1-propylpyr

Storage

Room temperature

Specifications

Synonyms

MFCD03788933 | PMPIm | 3-Methyl-1-propylpyridinium bis(trifluormethylsulfonyl)imide, >=97.0% (HPLC) | bis(trifluoromethylsulfonyl)azanide;3-methyl-1-propylpyridin-1-ium | 3-Methyl-1-propylpyridinium bis(trifluormethylsulphonyl)imide | 3-methyl-1-propylpyr

Specifications & Purity

≥99%

Legal Information

Product protected by U.S. Patent 5, 827, 602 assigned to Covalent Associates, Inc. Hydrophobic (water-immiscible) Ionic Liquid Kit 1 component.

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488199137
• Canonical Smiles: CCC[N+]1=CC=CC(=C1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• IUPAC Name: bis(trifluoromethylsulfonyl)azanide;3-methyl-1-propylpyridin-1-ium
• InChIKey: JNHAYTMSFWSOHN-UHFFFAOYSA-N
• INCHI: 1S/C9H14N.C2F6NO4S2/c1-3-6-10-7-4-5-9(2)8-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-5,7-8H,3,6H2,1-2H3;/q+1;-1
• Isomeric SMILES: CCC[N+]1=CC=CC(=C1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 416.36
• Reaxy-Rn: 10503326
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10503326&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Methylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methylpyridines
• Alternative Parents: Pyridinium derivatives 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: Methylpyridine - Pyridinium - 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 - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
• 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: 416.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• 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: 464.000
• 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