trimethyl[6-(trimethylazaniumyl)hexyl]azanium dichloride

• ChemBase ID: 102508
• Molecular Formular: C12H30Cl2N2
• Molecular Mass: 273.286
• Monoisotopic Mass: 272.17860433
• SMILES: [Cl-].[Cl-].C[N+](C)(C)CCCCCC[N+](C)(C)C
• Canonical SMILES: C[N+](CCCCCC[N+](C)(C)C)(C)C.[Cl-].[Cl-]
• InChI: 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
• InChIKey: PYIHTIJNCRKDBV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[6-(trimethylazaniumyl)hexyl]azanium dichloride
• IUPAC Traditional name: hexamethonium dichloride
• Synonyms: Hexane-1,6-bis[trimethylammonium chloride]; HEXAMETHONIUM CHLORIDE; Hexamethonium dichloride; N,N,N,N′,N′,N′-Hexamethyl-1,6-hexanediaminium dichloride; N,N,N,N′,N′,N′-Hexamethylhexamethylenediammonium dichloride; Hexamethonium chloride

Database IDs

• CAS Number: 60-25-3
• EC Number: 200-465-1
• MDL Number: MFCD00031563
• Beilstein Number: 3714806
• PubChem SID: 24277842; 162090274
• PubChem CID: 93550

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -6.6493993
• LogD (pH = 7.4): -6.6493993
• Log P: -6.6493993
• Molar Refractivity: 88.5464 cm^3
• Polarizability: 25.790108 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble; H2O: soluble
• Apperance: white solid (hygroscopic)
• Melting Point: 289-292°C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: BQ8650000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CHRNA1(1134), CHRNA10(57053), CHRNA2(1135), CHRNA3(1136), CHRNA4(1137), CHRNA5(1138), CHRNA6(8973), CHRNA7(1139), CHRNA9(55584), CHRNB1(1140), CHRNB2(1141), CHRNB3(1142), CHRNB4(1143)

Product Information

• Purity: ~99%

DETAILS

MP Biomedicals - 02101936

Purity: ~99%

Sigma Aldrich - H2138

Biochem/physiol Actions
Preferentially blocks nicotinic receptors at autonomic ganglia; crosses blood-brain barrier only at high doses.