trimethyl(tetradecyl)azanium hydrogen sulfate

• ChemBase ID: 134459
• Molecular Formular: C17H39NO4S
• Molecular Mass: 353.56086
• Monoisotopic Mass: 353.25997973
• SMILES: CCCCCCCCCCCCCC[N+](C)(C)C.OS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)O.CCCCCCCCCCCCCC[N+](C)(C)C
• InChI: InChI=1S/C17H38N.H2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;1-5(2,3)4/h5-17H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
• InChIKey: LRWSTBIEJXJNJY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl(tetradecyl)azanium hydrogen sulfate
• IUPAC Traditional name: trimethyl(tetradecyl)azanium hydrogensulfate
• Synonyms: Tetradecyltrimethylammonium hydrogen sulfate; Trimethyltetradecylammonium bisulfate; Trimethyltetradecylammonium hydrogen sulfate; 三甲基十四烷基硫酸氢铵; 十四烷基三甲基硫酸氢铵

Database IDs

• CAS Number: 104903-23-3
• MDL Number: MFCD01863119
• PubChem SID: 162228735; 24888733; 24888732
• PubChem CID: 16218630

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7974185
• LogD (pH = 7.4): 1.7974185
• Log P: 1.7974185
• Molar Refractivity: 95.7853 cm^3
• Polarizability: 33.581413 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λ: 210 nm Amax: 0.1; λ: 290 nm Amax: 0.06; λ: 300 nm Amax: 0.04; λ: 310 nm Amax: 0.02; λ: 500 nm Amax: 0.02

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: ≥98.0% (T); ≥99.0% (T)
• Grade: for ion pair chromatography
• Suitability: corresponds to standard for filter test
• λ: 10 % in H2O
• Linear Formula: CH3(CH2)13N(HSO4)(CH3)3