trimethyl(3-oxo-3-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propoxy}propyl)azanium dihydrate dichloride

• ChemBase ID: 244589
• Molecular Formular: C14H34Cl2N2O6
• Molecular Mass: 397.33556
• Monoisotopic Mass: 396.17939218
• SMILES: C(=O)(CC[N+](C)(C)C)OCCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-].O.O
• Canonical SMILES: O=C(OCC[N+](C)(C)C)CCOC(=O)CC[N+](C)(C)C.O.O.[Cl-].[Cl-]
• InChI: InChI=1S/C14H30N2O4.2ClH.2H2O/c1-15(2,3)9-7-13(17)19-11-8-14(18)20-12-10-16(4,5)6;;;;/h7-12H2,1-6H3;2*1H;2*1H2/q+2;;;;/p-2
• InChIKey: IOXJYIZNTKYAHL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl(3-oxo-3-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propoxy}propyl)azanium dihydrate dichloride
• IUPAC Traditional name: trimethyl(3-oxo-3-{3-oxo-3-[2-(trimethylammonio)ethoxy]propoxy}propyl)azanium dihydrate dichloride
• Synonyms: trimethyl(3-oxo-3-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propoxy}propyl)azanium dihydrate dichloride

Database IDs

• MDL Number: MFCD22628552
• PubChem SID: 164300499
• PubChem CID: 71757545

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -8.394079
• LogD (pH = 7.4): -8.394079
• Log P: -8.394079
• Molar Refractivity: 100.9406 cm^3
• Polarizability: 31.004166 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -6.874

Product Information

• Purity: 95%