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

CAS: 871208-78-5 Cat. No.: B1066899 Molecular Weight: 339.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: 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
• Molecular Weight: 339.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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