(2,2-diethoxyethyl)trimethylazanium iodide

• ChemBase ID: 161994
• Molecular Formular: C9H22INO2
• Molecular Mass: 303.18095
• Monoisotopic Mass: 303.06952695
• SMILES: [N+](C)(C)(C)CC(OCC)OCC.[I-]
• Canonical SMILES: CCOC(C[N+](C)(C)C)OCC.[I-]
• InChI: InChI=1S/C9H22NO2.HI/c1-6-11-9(12-7-2)8-10(3,4)5;/h9H,6-8H2,1-5H3;1H/q+1;/p-1
• InChIKey: QJBGXTFFXWVDMA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-diethoxyethyl)trimethylazanium iodide
• IUPAC Traditional name: (2,2-diethoxyethyl)trimethylazanium iodide
• Synonyms: 2,2-Diethoxy-N,N,N-trimethyl-ethanaminium Iodide; (2,2-Diethoxyethyl)trimethylammonium Iodide; Betainealdehyde Diethylacetal Iodide

Database IDs

• CAS Number: 6711-89-3
• PubChem SID: 162256129
• PubChem CID: 6432637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.0266242
• LogD (pH = 7.4): -3.0266242
• Log P: -3.0266242
• Molar Refractivity: 62.2235 cm^3
• Polarizability: 20.153841 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White to Off-White Solid
• Melting Point: 11-113°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

REFERENCES

• J. Biol. Chem., 234, 1171 (1959)