tetraoctadecylazanium bromide

• ChemBase ID: 146993
• Molecular Formular: C72H148BrN
• Molecular Mass: 1107.85622
• Monoisotopic Mass: 1106.07951574
• SMILES: CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.[Br-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.[Br-]
• InChI: InChI=1S/C72H148N.BrH/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;/h5-72H2,1-4H3;1H/q+1;/p-1
• InChIKey: BUXYZRAZWWVKDS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraoctadecylazanium bromide
• IUPAC Traditional name: tetraoctadecylazanium bromide
• Synonyms: Tetraoctadecylammonium bromide; 四(十八烷基)溴化铵

Database IDs

• CAS Number: 63462-99-7
• EC Number: 264-211-1
• MDL Number: MFCD00043172
• Beilstein Number: 5846481
• PubChem SID: 24889025; 24889022; 24861986; 162241185
• PubChem CID: 3017419

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 26.219275
• LogD (pH = 7.4): 26.219275
• Log P: 26.219275
• Molar Refractivity: 349.0521 cm^3
• Polarizability: 135.16801 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 68
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 103-104°C; 103-105 °C; 103-105 °C(lit.)

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 98%
• Grade: purum; Selectophore™
• Linear Formula: [CH3(CH2)17]4N(Br)

DETAILS

Sigma Aldrich - 358738

Packaging
5 g in glass bottle

Sigma Aldrich - 87985

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Potentiometric properties in PVC membranes 1;
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH