hexadecyltrimethylazanium 4-methylbenzene-1-sulfonate

• ChemBase ID: 155181
• Molecular Formular: C26H49NO3S
• Molecular Mass: 455.73716
• Monoisotopic Mass: 455.34331543
• SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.Cc1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CCCCCCCCCCCCCCCC[N+](C)(C)C
• InChI: InChI=1S/C19H42N.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-19H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: MZMRZONIDDFOGF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyltrimethylazanium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: cetyl-trimethyl-ammonium tosylate
• Synonyms: Cetyltrimethylammonium p-toluenesulfonate; Hexadecyltrimethylammonium p-toluenesulfonate

Database IDs

• CAS Number: 138-32-9
• EC Number: 205-324-8
• MDL Number: MFCD00061383
• Beilstein Number: 5470332
• PubChem SID: 162249319; 24893030
• PubChem CID: 9868636

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6865559
• LogD (pH = 7.4): 2.6865559
• Log P: 2.6865559
• Molar Refractivity: 104.9873 cm^3
• Polarizability: 37.275402 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

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

• Description: cationic
• Linear Formula: CH3(CH2)15N(CH3C6H4SO3)(CH3)3