dodecyltrimethylazanium hydrogen sulfate

• ChemBase ID: 134511
• Molecular Formular: C15H35NO4S
• Molecular Mass: 325.5077
• Monoisotopic Mass: 325.22867961
• SMILES: CCCCCCCCCCCC[N+](C)(C)C.OS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)O.CCCCCCCCCCCC[N+](C)(C)C
• InChI: InChI=1S/C15H34N.H2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;1-5(2,3)4/h5-15H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
• InChIKey: KSZDKSNRUYOJHR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecyltrimethylazanium hydrogen sulfate
• IUPAC Traditional name: dodecyltrimethylammonium hydrogensulfate
• Synonyms: Dodecyltrimethylammonium hydrogen sulfate; 十二烷基三甲基硫酸氢铵

Database IDs

• CAS Number: 103999-25-3
• MDL Number: MFCD01863032
• PubChem SID: 162228787; 24867848; 24867857
• PubChem CID: 16212883

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.9082812
• LogD (pH = 7.4): 0.9082812
• Log P: 0.9082812
• Molar Refractivity: 86.5833 cm^3
• Polarizability: 29.887444 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λ: 210 nm Amax: 0.1; λ: 240 nm Amax: 0.06; λ: 280 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: 26-36
• 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: ≥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)11N(CH3)3HSO4