W-84 dibromide - ≥98% , CAS No.21093-51-6

CAS: 21093-51-6 Cat. No.: W288089 Molecular Weight: 708.53 EC Number: 633-814-5 PubChem CID: 167961

GRADE & PURITY ≥98%

Synonyms

J-013837 | W-84 dibromide | A815135 | N1,N6-bis(3-(1,3-dioxoisoindolin-2-yl)propyl)-N1,N1,N6,N6-tetramethylhexane-1,6-diaminium bromide | Hexamethylene-bis-[dimethyl-(3-phthalimidopropyl)ammonium]dibromide | FT-0638093 | N~1~,N~6~-Bis[3-(1,3-dioxo-1,3-dih

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

J-013837 | W-84 dibromide | A815135 | N1, N6-bis(3-(1, 3-dioxoisoindolin-2-yl)propyl)-N1, N1, N6, N6-tetramethylhexane-1, 6-diaminium bromide | Hexamethylene-bis-[dimethyl-(3-phthalimidopropyl)ammonium]dibromide | FT-0638093 | N~1~, N~6~-Bis[3-(1, 3-dioxo-1, 3-dih

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Stabilizes cholinergic antagonist-receptor complexes by an allosteric effect. Increases the protective effect of atropine against organophosphate poisoning.Potent allosteric modulator of M2 muscarinic acetylcholine receptors.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504757613
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757613
• Canonical Smiles: C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)C2=CC=CC=C2C1=O)CCCN3C(=O)C4=CC=CC=C4C3=O.[Br-].[Br-]
• IUPAC Name: 3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium;dibromide
• InChIKey: DZRJZDQAGMZGGA-UHFFFAOYSA-L
• INCHI: 1S/C32H44N4O4.2BrH/c1-35(2,23-13-19-33-29(37)25-15-7-8-16-26(25)30(33)38)21-11-5-6-12-22-36(3,4)24-14-20-34-31(39)27-17-9-10-18-28(27)32(34)40;;/h7-10,15-18H,5-6,11-14,19-24H2,1-4H3;2*1H/q+2;;/p-2
• Isomeric SMILES: C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)C2=CC=CC=C2C1=O)CCCN3C(=O)C4=CC=CC=C4C3=O.[Br-].[Br-]
• WGK Germany: 3
• PubChem CID: 167961
• Molecular Weight: 708.53

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: Phthalimides Isoindoles N-substituted carboxylic acid imides Benzenoids Tetraalkylammonium salts Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Organic bromide salts Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hexamethonium - Phthalimide - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - Carboxylic acid imide, n-substituted - Benzenoid - Tetraalkylammonium salt - Carboxylic acid imide - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organic salt - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic bromide salt - Aromatic heteropolycyclic 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)

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (3 Activities)

Discover Target: CHRM2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)

Discover Target: CHRM5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 7.08, Max Conc. mM: 10
• Molecular Weight: 708.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 15
• Exact Mass: 708.171 Da
• Monoisotopic Mass: 706.173 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 810.000
• 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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