trimethyl[2-({8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl}oxy)ethyl]azanium dichloride

• ChemBase ID: 177838
• Molecular Formular: C18H38Cl2N2O4
• Molecular Mass: 417.41132
• Monoisotopic Mass: 416.22086307
• SMILES: C(CCCC(=O)OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
• Canonical SMILES: O=C(OCC[N+](C)(C)C)CCCCCCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C18H38N2O4.2ClH/c1-19(2,3)13-15-23-17(21)11-9-7-8-10-12-18(22)24-16-14-20(4,5)6;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: MGNXGLROGDRCGJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[2-({8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl}oxy)ethyl]azanium dichloride
• IUPAC Traditional name: trimethyl[2-({8-oxo-8-[2-(trimethylammonio)ethoxy]octanoyl}oxy)ethyl]azanium dichloride
• Synonyms: 2,2'-[(1,8-Dioxo-1,8-octanediyl)bis(oxy)]bis[N,N,N-trimethylethanaminium Dichloride; Suberylcholine Chloride; Suberyl Dicholine Dichloride

Database IDs

• CAS Number: 100930-12-9
• PubChem SID: 164233748
• PubChem CID: 20055577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -6.615804
• LogD (pH = 7.4): -6.615804
• Log P: -6.615804
• Molar Refractivity: 119.3446 cm^3
• Polarizability: 38.349026 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S688760

Agonist binding to the Torpedo acetylcholine receptor.

REFERENCES

• Dunn, S.M. J., et al.: Biochem., 36, 3854 (1997)