Hexafluorenium Bromide - ≥98% , CAS No.317-52-2

CAS: 317-52-2 Cat. No.: H1358906 Molecular Weight: 662.54 PubChem CID: 9434

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]
• IUPAC Name: 9H-fluoren-9-yl-[6-[9H-fluoren-9-yl(dimethyl)azaniumyl]hexyl]-dimethylazanium;dibromide
• InChIKey: WDEFPRUEZRUYNW-UHFFFAOYSA-L
• INCHI: 1S/C36H42N2.2BrH/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36;;/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3;2*1H/q+2;;/p-2
• Isomeric SMILES: C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]
• PubChem CID: 9434
• Molecular Weight: 662.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Hexamethonium compounds
• Alternative Parents: Fluorenes Aralkylamines Tetraalkylammonium salts Organopnictogen compounds Organic bromide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Hexamethonium - Fluorene - Aralkylamine - Benzenoid - Tetraalkylammonium salt - Organopnictogen compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hexamethonium compounds. These are organic compounds containing a N,N,N,N',N',N'-hexamethylhexane-1,6-diaminium moiety.
• 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: 662.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 662.169 Da
• Monoisotopic Mass: 660.171 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 663.000
• 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

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