4-Cyano-1-methylpyridin-1-ium iodide - ≥95% , CAS No.1194-04-3

CAS: 1194-04-3 Cat. No.: C1046081 Molecular Weight: 246.050

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C[N+]1=CC=C(C=C1)C#N.[I-]
• IUPAC Name: 1-methylpyridin-1-ium-4-carbonitrile;iodide
• InChIKey: HQYMOWHFGSCKGU-UHFFFAOYSA-M
• INCHI: 1S/C7H7N2.HI/c1-9-4-2-7(6-8)3-5-9;/h2-5H,1H3;1H/q+1;/p-1
• Molecular Weight: 246.050

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: N-methylpyridinium compounds
• Alternative Parents: Pyridinium derivatives Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic iodide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-methylpyridinium - Pyridinium - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic iodide salt - Organic salt - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-methylpyridinium compounds. These are methylpyridines that carry a methyl group at the 1-position.
• 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: 246.050 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 245.965 Da
• Monoisotopic Mass: 245.965 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 125.000
• 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