Hexafluronium , CAS No.4844-10-4

CAS: 4844-10-4 Cat. No.: H667796 Molecular Weight: 502.7 PubChem CID: 3601

Synonyms

Hexafluronium | hexafluorenium | Hexafluorenium ion | Hexafluorenium cation | 1,6-Hexanediaminium, N,N'-di-9H-fluoren-9-yl-N,N,N',N'-tetramethyl- | 55W5L6G81R | Hexamethylenebis(fluoren-9-yldimethylammonium) | NCGC00182971-01 | HEXAFLUORENIUM [VANDF] | UN

Storage

Room temperature

Specifications

Synonyms

Hexafluronium | hexafluorenium | Hexafluorenium ion | Hexafluorenium cation | 1, 6-Hexanediaminium, N, N'-di-9H-fluoren-9-yl-N, N, N', N'-tetramethyl- | 55W5L6G81R | Hexamethylenebis(fluoren-9-yldimethylammonium) | NCGC00182971-01 | HEXAFLUORENIUM [VANDF] | UN

Storage

Room temperature

Product Properties

• ALogP: 7.6

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
• IUPAC Name: 9H-fluoren-9-yl-[6-[9H-fluoren-9-yl(dimethyl)azaniumyl]hexyl]-dimethylazanium
• InChIKey: HDZAQYPYABGTCL-UHFFFAOYSA-N
• INCHI: 1S/C36H42N2/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/q+2
• Isomeric SMILES: C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46
• PubChem CID: 3601
• Molecular Weight: 502.7

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 salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Hexamethonium - Fluorene - Aralkylamine - Benzenoid - Tetraalkylammonium salt - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Amine - Organic cation - 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

Associated Targets(Human)

F2 Tclin Thrombin (11687 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 502.700 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 9
• Exact Mass: 502.335 Da
• Monoisotopic Mass: 502.335 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 2
• 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: 1