ethylbis(2-hydroxyethyl)methylazanium bromide

• ChemBase ID: 168600
• Molecular Formular: C7H18BrNO2
• Molecular Mass: 228.12732
• Monoisotopic Mass: 227.05209082
• SMILES: C(C[N+](CCO)(CC)C)O.[Br-]
• Canonical SMILES: OCC[N+](CCO)(CC)C.[Br-]
• InChI: InChI=1S/C7H18NO2.BrH/c1-3-8(2,4-6-9)5-7-10;/h9-10H,3-7H2,1-2H3;1H/q+1;/p-1
• InChIKey: HQDZIEUIVWYSCQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: ethylbis(2-hydroxyethyl)methylazanium bromide
• IUPAC Traditional name: ethylbis(2-hydroxyethyl)methylazanium bromide
• Synonyms: N-Ethyl-2-hydroxy-N-(2-hydroxyethyl)-N-methylethanaminium Bromide

Database IDs

• CAS Number: 70711-61-4
• PubChem SID: 162262732
• PubChem CID: 71316603

CALCULATED PROPERTIES

• Acid pKa: 13.66684
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.995563
• LogD (pH = 7.4): -4.9955587
• Log P: -4.995563
• Molar Refractivity: 53.2349 cm^3
• Polarizability: 16.333885 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 240-242°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - E918940

N-Ethyl-2-hydroxy-N-(2-hydroxyethyl)-N-methylethanaminium bromide is an ammonium derivative used in the study of normal and denervated (inexcitable) frog sartorius muscle permeability of large cations through acetylcholine controlled channels in the membr

REFERENCES

• Edwards, C., et al.: Brain Res. Bull., 4, 153 (1979)