tetradodecylazanium iodide

• ChemBase ID: 302073
• Molecular Formular: C48H100IN
• Molecular Mass: 818.21877
• Monoisotopic Mass: 817.69005021
• SMILES: CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.[I-]
• Canonical SMILES: CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.[I-]
• InChI: InChI=1S/C48H100N.HI/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;/h5-48H2,1-4H3;1H/q+1;/p-1
• InChIKey: OBMLOTDECOTAGU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradodecylazanium iodide
• IUPAC Traditional name: tetradodecylazanium iodide
• Synonyms: Tetra-n-dodecylammonium iodide; 四正十二烷基碘化铵

Database IDs

• CAS Number: 40797-39-5
• EC Number: 255-086-4
• MDL Number: MFCD00051856
• Beilstein Number: 5844188

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 15.549626
• LogD (pH = 7.4): 15.549626
• Log P: 15.549626
• Molar Refractivity: 238.6281 cm^3
• Polarizability: 90.83912 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 44
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 114-118°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%