1,3-Bis(1-adamantyl)-4,5-dihydroimidazolium , CAS No.871208-78-5

CAS: 871208-78-5 Cat. No.: B1066899 Peso molecular: 339.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1C[N+](=CN1C23CC4CC(C2)CC(C4)C3)C56CC7CC(C5)CC(C7)C6
• IUPAC Name: 1,3-bis(1-adamantyl)-4,5-dihydroimidazol-1-ium
• InChIKey: RGROCAXBDFXGOA-UHFFFAOYSA-N
• INCHI: 1S/C23H35N2/c1-2-25(23-12-19-6-20(13-23)8-21(7-19)14-23)15-24(1)22-9-16-3-17(10-22)5-18(4-16)11-22/h15-21H,1-14H2/q+1
• Peso molecular: 339.500

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: Carboximidamides Carboxamidines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: 2-imidazoline - Azacycle - Carboximidamide - Carboxylic acid amidine - Amidine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic cation - Aliphatic heteropolycyclic 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: 339.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 339.28 Da
• Monoisotopic Mass: 339.28 Da
• Topological Polar Surface Area: 6.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 1
• Complexity: 495.000
• 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: 1