tetradodecylazanium chloride

• ChemBase ID: 152507
• Molecular Formular: C48H100ClN
• Molecular Mass: 726.7673
• Monoisotopic Mass: 725.75442989
• SMILES: CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.[Cl-]
• Canonical SMILES: CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.[Cl-]
• InChI: InChI=1S/C48H100N.ClH/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: KEVJUENWYCMNET-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradodecylazanium chloride
• IUPAC Traditional name: tetradodecylazanium chloride
• Synonyms: Tetradodecylammonium chloride; 四氯十二烷基铵

Database IDs

• CAS Number: 82944-72-7
• MDL Number: MFCD00216748
• Beilstein Number: 8536098
• PubChem SID: 24888735; 162246652
• PubChem CID: 14029864

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: 81-84 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (AT)
• Linear Formula: [CH3(CH2)10CH2]4N(Cl)

DETAILS

Sigma Aldrich - 87250

Packaging
1 g in glass bottle