tris(2H3)methyl[6-({6-[tris(2H3)methylazaniumyl]hexyl}amino)hexyl]azanium dibromide hydrobromide

• ChemBase ID: 171561
• Molecular Formular: C18H44Br3N3
• Molecular Mass: 542.27406
• Monoisotopic Mass: 539.10853442
• SMILES: [N+](CCCCCCNCCCCCC[N+](C)(C)C)(C)(C)C.Br.[Br-].[Br-]
• Canonical SMILES: C[N+](CCCCCCNCCCCCC[N+](C)(C)C)(C)C.Br.[Br-].[Br-]
• InChI: InChI=1S/C18H43N3.3BrH/c1-20(2,3)17-13-9-7-11-15-19-16-12-8-10-14-18-21(4,5)6;;;/h19H,7-18H2,1-6H3;3*1H/q+2;;;/p-2
• InChIKey: GDMVPYNWJVKZQR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(^2H₃)methyl[6-({6-[tris(^2H₃)methylazaniumyl]hexyl}amino)hexyl]azanium dibromide hydrobromide
• IUPAC Traditional name: tris(^2H₃)methyl[6-({6-[tris(^2H₃)methylammonio]hexyl}amino)hexyl]azanium dibromide hydrobromide
• Synonyms: Iminobis(6-hexyltrimethylammonium)-d18 Bromide Hydrobromide; 6,6'-Iminobis(N,N,N-trimethyl-1-hexanaminium)-d18 Dibromide Hydrobromide

Database IDs

• PubChem SID: 164227471
• PubChem CID: 71749464

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -8.78512
• LogD (pH = 7.4): -8.539003
• Log P: -5.5473433
• Molar Refractivity: 119.9828 cm^3
• Polarizability: 38.388737 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - I400602

Labelled 6,6'-Iminobis[N,N,N-trimethyl-1-hexanaminium, an impurity of the pharmaceutical Welchol.

REFERENCES

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