trimethyl[6-(trimethylazaniumyl)hexyl]azanium hydrate dibromide

• ChemBase ID: 103301
• Molecular Formular: C12H32Br2N2O
• Molecular Mass: 380.20328
• Monoisotopic Mass: 378.08813765
• SMILES: O.[Br-].[Br-].C[N+](C)(C)CCCCCC[N+](C)(C)C
• Canonical SMILES: C[N+](CCCCCC[N+](C)(C)C)(C)C.O.[Br-].[Br-]
• InChI: InChI=1S/C12H30N2.2BrH.H2O/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;;;/h7-12H2,1-6H3;2*1H;1H2/q+2;;;/p-2
• InChIKey: OGGZLJDICTTWQL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[6-(trimethylazaniumyl)hexyl]azanium hydrate dibromide
• IUPAC Traditional name: hexamethonium hydrate dibromide
• Synonyms: Hexane-1,6-bis[trimethyl-ammonium bromide]; N,N,N,N',N',N'-Hexamethylhexamethylenediammonium dibromide; HEXAMETHONIUM BROMIDE

Database IDs

• CAS Number: 55-97-0
• EC Number: 200-249-7
• PubChem SID: 162090576
• PubChem CID: 18792206

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

• Melting Point: 274-276

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: BQ8575000

DETAILS

MP Biomedicals - 02151246

Monohydrate
Crystalline