Hexamethonium Chloride - ≥99% , CAS No.60-25-3

CAS: 60-25-3 Cat. No.: H1366680 Molecular Weight: 273.29 Beilstein Registry Number: 3714810 PubChem CID: 93550

GRADE & PURITY ≥99%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C[N+](C)(C)CCCCCC[N+](C)(C)C.[Cl-].[Cl-]
• IUPAC Name: trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;dichloride
• InChIKey: PYIHTIJNCRKDBV-UHFFFAOYSA-L
• INCHI: 1S/C12H30N2.2ClH/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2
• Isomeric SMILES: C[N+](C)(C)CCCCCC[N+](C)(C)C.[Cl-].[Cl-]
• WGK Germany: 3
• RTECS: BQ8650000
• PubChem CID: 93550
• Molecular Weight: 273.29
• Beilstein: 3714810
• Reaxy-Rn: 3714806

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: Tetraalkylammonium salts Organopnictogen compounds Organic chloride salts Hydrocarbon derivatives Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hexamethonium - Tetraalkylammonium salt - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Amine - Aliphatic acyclic 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

• Melt Point(°C): 292°C(dec.)(lit.)
• Molecular Weight: 273.280 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 272.179 Da
• Monoisotopic Mass: 272.179 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 121.000
• 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