4-{bis[4-(diethylamino)phenyl]methyl}benzene-1,3-disulfonic acid sodium

• ChemBase ID: 130793
• Molecular Formular: C27H34N2NaO6S2
• Molecular Mass: 569.68843
• Monoisotopic Mass: 569.1755981
• SMILES: CCN(CC)c1ccc(cc1)C(c1ccc(cc1)N(CC)CC)c1ccc(cc1S(=O)(=O)O)S(=O)(=O)O.[Na]
• Canonical SMILES: CCN(c1ccc(cc1)C(c1ccc(cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(cc1)N(CC)CC)CC.[Na]
• InChI: InChI=1S/C27H34N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19,27H,5-8H2,1-4H3,(H,30,31,32)(H,33,34,35)
• InChIKey: VWYZLZFZCIJHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{bis[4-(diethylamino)phenyl]methyl}benzene-1,3-disulfonic acid sodium
• IUPAC Traditional name: 4-{bis[4-(diethylamino)phenyl]methyl}benzene-1,3-disulfonic acid sodium
• Synonyms: Leuco Patent Blue Violet

Database IDs

• CAS Number: 133978-89-9
• MDL Number: MFCD00166824
• PubChem SID: 24896276; 162225071
• PubChem CID: 16219555

CALCULATED PROPERTIES

• Acid pKa: -2.4941244
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.9846253
• LogD (pH = 7.4): 1.0220461
• Log P: 3.4021704
• Molar Refractivity: 149.5354 cm^3
• Polarizability: 57.442078 Å^3
• Polar Surface Area: 115.22 Å^2
• Rotatable Bonds: 11
• 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: 26-36
• 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%

DETAILS

Sigma Aldrich - L1275

Application
Useful in enzyme-linked spectrophotometric determinations of hydrogen peroxide.
Other Notes
Reduced form of Patent Blue Violet