tetraoctadecylazanium perchlorate

• ChemBase ID: 156553
• Molecular Formular: C72H148ClNO4
• Molecular Mass: 1127.40282
• Monoisotopic Mass: 1126.1096899
• SMILES: CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H148N.ClHO4/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;2-1(3,4)5/h5-72H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: YUPHFUPZYSVWOM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraoctadecylazanium perchlorate
• IUPAC Traditional name: tetraoctadecylazanium perchlorate
• Synonyms: Tetraoctadecylammonium perchlorate; 四(十八烷基)高氯酸铵

Database IDs

• CAS Number: 139653-59-1
• MDL Number: MFCD00467981
• PubChem SID: 162250690; 24889024
• PubChem CID: 16218665

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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% (C)
• Antion Traces: bromide (Br-): ≤1000 mg/kg
• Linear Formula: [CH3(CH2)16CH2]4N(ClO4)