[6-(decylamino)hexyl]tris(2H3)methylazanium bromide hydrobromide

• ChemBase ID: 165545
• Molecular Formular: C19H44Br2N2
• Molecular Mass: 460.37406
• Monoisotopic Mass: 458.18712342
• SMILES: [N+](CCCCCCNCCCCCCCCCC)(C)(C)C.[Br-].Br
• Canonical SMILES: CCCCCCCCCCNCCCCCC[N+](C)(C)C.Br.[Br-]
• InChI: InChI=1S/C19H43N2.2BrH/c1-5-6-7-8-9-10-11-14-17-20-18-15-12-13-16-19-21(2,3)4;;/h20H,5-19H2,1-4H3;2*1H/q+1;;/p-1
• InChIKey: QZSDFHUIVGPKIS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(decylamino)hexyl]tris(^2H₃)methylazanium bromide hydrobromide
• IUPAC Traditional name: [6-(decylamino)hexyl]tris(^2H₃)methylazanium bromide hydrobromide
• Synonyms: 6-(Decylamino)hexyltrimethylammonium Bromide Hydrobromide; 6-(Decylamino)-N,N,N-trimethyl-1-hexanaminium-d9 Bromide Hydrobromide

Database IDs

• PubChem SID: 162259678
• PubChem CID: 71315259

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.116577
• LogD (pH = 7.4): -1.8704606
• Log P: 1.1212002
• Molar Refractivity: 108.8177 cm^3
• Polarizability: 38.79211 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D226992

Labelled 6-(Decylamino)-N,N,N-trimethyl-1-hexanaminium, an impurity of the pharmaceutical Welchol.

REFERENCES

• Schoftner, R., et al.: J. Chromatogr., 920, 333 (2001)