1,1'-Dioctadecyl-4,4'-bipyridinium dibromide - ≥97% , CAS No.90179-58-1

CAS: 90179-58-1 Cat. No.: D1036524 Molecular Weight: 823.000 EC Number: 626-750-4

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCCCCCCCCCCCCCC.[Br-].[Br-]
• IUPAC Name: 1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium;dibromide
• InChIKey: YDYWCRSQIYYNGG-UHFFFAOYSA-L
• INCHI: 1S/C46H82N2.2BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47-41-35-45(36-42-47)46-37-43-48(44-38-46)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h35-38,41-44H,3-34,39-40H2,1-2H3;2*1H/q+2;;/p-2
• Molecular Weight: 823.000

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: Pyridinium derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bipyridine - 4,4p-bipyridinium - Pyridinium - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
• 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: 823.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 35
• Exact Mass: 822.482 Da
• Monoisotopic Mass: 820.484 Da
• Topological Polar Surface Area: 7.800 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 564.000
• 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: 3

XLogP3