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

• ChemBase ID: 137524
• Molecular Formular: C18H38I2N2O4
• Molecular Mass: 600.31426
• Monoisotopic Mass: 600.09210371
• SMILES: C[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C.[I-].[I-]
• Canonical SMILES: O=C(OCC[N+](C)(C)C)CCCCCCC(=O)OCC[N+](C)(C)C.[I-].[I-]
• InChI: InChI=1S/C18H38N2O4.2HI/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: NLKOQMGXIGBXQR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[2-({8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl}oxy)ethyl]azanium diiodide
• IUPAC Traditional name: trimethyl[2-({8-oxo-8-[2-(trimethylammonio)ethoxy]octanoyl}oxy)ethyl]azanium diiodide
• Synonyms: Suberyldicholine diiodide; 二碘化辛二酰二胆碱

Database IDs

• CAS Number: 7262-79-5
• MDL Number: MFCD00011785
• PubChem SID: 162231786
• PubChem CID: 123989

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: false

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 2
• Risk Statements: 14-34-40
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H351
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H38I2N2O4