methyltrioctylazanium iodide

• ChemBase ID: 156806
• Molecular Formular: C25H54IN
• Molecular Mass: 495.60743
• Monoisotopic Mass: 495.33009873
• SMILES: CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[I-]
• Canonical SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C.[I-]
• InChI: InChI=1S/C25H54N.HI/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H/q+1;/p-1
• InChIKey: AMUCTDNDAXEAOW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: methyltrioctylazanium iodide
• IUPAC Traditional name: trioctylmethylammonium iodide
• Synonyms: Trioctylmethylammonium iodide; Methyltrioctylammonium iodide; 三辛基甲基碘化铵; 甲基三辛基碘化铵

Database IDs

• CAS Number: 35675-86-6
• EC Number: 252-672-1
• MDL Number: MFCD00043162
• Beilstein Number: 4036724
• PubChem SID: 24885938; 162250943
• PubChem CID: 3015796

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.334354
• LogD (pH = 7.4): 5.334354
• Log P: 5.334354
• Molar Refractivity: 132.7345 cm^3
• Polarizability: 48.35746 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.041 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.493

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-36/37/38
• Safety Statements: 53-23-26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335-H360
• GHS Precautionary statements: P201-P261-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥85% (NT)
• Grade: technical
• Linear Formula: [CH3(CH2)6CH2]3N(I)CH3