1H-Imidazolium, 1-dodecyl-3-methyl-, nitrate , CAS No.799246-93-8

CAS: 799246-93-8 Cat. No.: H936598 Peso molecular: 313.43 PubChem CID: 71402479

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCCCCC[NH+]1CN(C=C1)C.[N+](=O)([O-])[O-]
• IUPAC Name: 1-dodecyl-3-methyl-1,2-dihydroimidazol-1-ium;nitrate
• InChIKey: RZRZJRFJFOUBBW-UHFFFAOYSA-O
• INCHI: 1S/C16H32N2.NO3/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;2-1(3)4/h14-15H,3-13,16H2,1-2H3;/q;-1/p+1
• Isómeros SMILES: CCCCCCCCCCCC[NH+]1CN(C=C1)C.[N+](=O)([O-])[O-]
• PubChem CID: 71402479
• Peso molecular: 313.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolines
      • Subclass Imidazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolines
• Subclass: Imidazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazolines
• Alternative Parents: Quaternary ammonium salts Organic nitrates Organic nitro compounds Organic nitric acids Enamines Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 4-imidazoline - Organic nitrate - Quaternary ammonium salt - Organic nitric acid - Organic nitric acid or derivatives - Organic nitro compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Enamine - Azacycle - Organic salt - Organic oxide - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic cation - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as imidazolines. These are organic compounds containing an imidazoline ring, which is an unsaturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only one CN double bond.
• 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

Propiedades químicas y físicas

• Peso molecular: 315.450 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 315.252 Da
• Monoisotopic Mass: 315.252 Da
• Topological Polar Surface Area: 70.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 232.000
• 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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