(6-aminohexyl)trimethylazanium bromide hydrobromide

• ChemBase ID: 160163
• Molecular Formular: C9H24Br2N2
• Molecular Mass: 320.10826
• Monoisotopic Mass: 318.03062278
• SMILES: [N+](CCCCCCN)(C)(C)C.[Br-].Br
• Canonical SMILES: NCCCCCC[N+](C)(C)C.Br.[Br-]
• InChI: InChI=1S/C9H23N2.2BrH/c1-11(2,3)9-7-5-4-6-8-10;;/h4-10H2,1-3H3;2*1H/q+1;;/p-1
• InChIKey: NIELYIRFOUAOEZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-aminohexyl)trimethylazanium bromide hydrobromide
• IUPAC Traditional name: (6-aminohexyl)trimethylazanium bromide hydrobromide
• Synonyms: 6-Amino-N,N,N-trimethyl-1-hexanaminium Bromide Hydrobromide; (6-Aminohexyl)trimethylammonium Bromide Hydrobromide

Database IDs

• CAS Number: 33968-67-1
• PubChem SID: 162254298
• PubChem CID: 24198980

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -6.326679
• LogD (pH = 7.4): -5.9069023
• Log P: -3.3026912
• Molar Refractivity: 62.5635 cm^3
• Polarizability: 20.324352 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A611080

(6-Aminohexyl)trimethylammonium Bromide is a potent inhibitor and acts as substrate for pig kidney diamine oxidase.

REFERENCES

• Bardsley, W.G., et al.: Biochem. J., 122, 557 (1971)