1-Butyl-2,3-dimethylimidazolium nitrate , CAS No.922521-06-0

CAS: 922521-06-0 Cat. No.: B986873 Molecular Weight: 215.24958 PubChem CID: 50878559

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCN1C=C[N+](=C1C)C.[N+](=O)([O-])[O-]
• IUPAC Name: 1-butyl-2,3-dimethylimidazol-3-ium;nitrate
• InChIKey: JJLAZVCVBALAEL-UHFFFAOYSA-N
• INCHI: 1S/C9H17N2.NO3/c1-4-5-6-11-8-7-10(3)9(11)2;2-1(3)4/h7-8H,4-6H2,1-3H3;/q+1;-1
• Isomeric SMILES: CCCCN1C=C[N+](=C1C)C.[N+](=O)([O-])[O-]
• PubChem CID: 50878559
• Molecular Weight: 215.24958

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: Organic nitrates Heteroaromatic compounds Organic nitro compounds Organic nitric acids Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-substituted imidazole - Organic nitrate - Heteroaromatic compound - Organic nitric acid - Organic nitric acid or derivatives - Organic nitro compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxygen compound - Organic salt - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic cation - 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

• Molecular Weight: 215.250 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 215.127 Da
• Monoisotopic Mass: 215.127 Da
• Topological Polar Surface Area: 71.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 133.000
• 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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