tetraoctylazanium hydrogen sulfate

• ChemBase ID: 152149
• Molecular Formular: C32H69NO4S
• Molecular Mass: 563.95956
• Monoisotopic Mass: 563.49473069
• SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.OS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)O.CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C32H68N.H2O4S/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-5(2,3)4/h5-32H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
• InChIKey: ZRLVUNNBSSUWAC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraoctylazanium hydrogen sulfate
• IUPAC Traditional name: tetraoctylazanium hydrogensulfate
• Synonyms: Tetraoctylammonium hydrogen sulfate; 四辛基硫酸氢铵

Database IDs

• CAS Number: 51876-16-5
• MDL Number: MFCD04040056
• Beilstein Number: 4635541
• PubChem SID: 24889018; 162246294
• PubChem CID: 13794159

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.436527
• LogD (pH = 7.4): 8.436527
• Log P: 8.436527
• Molar Refractivity: 165.0121 cm^3
• Polarizability: 61.286617 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 28
• 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: ≥95.0% (T)
• Empirical Formula (Hill Notation): C32H69NO4S

DETAILS

Sigma Aldrich - 87981

Packaging
10 g in poly bottle