4-{bis[4-(ethylamino)-3-methylphenyl]methyl}benzene-1,3-disulfonic acid

• ChemBase ID: 135834
• Molecular Formular: C25H30N2O6S2
• Molecular Mass: 518.6455
• Monoisotopic Mass: 518.15452869
• SMILES: CCNc1ccc(cc1C)C(c1ccc(c(c1)C)NCC)c1ccc(cc1S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: CCNc1ccc(cc1C)C(c1ccc(cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)NCC
• InChI: InChI=1S/C25H30N2O6S2/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33/h7-15,25-27H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33)
• InChIKey: RTUBHMZPHXKJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{bis[4-(ethylamino)-3-methylphenyl]methyl}benzene-1,3-disulfonic acid
• IUPAC Traditional name: 4-{bis[4-(ethylamino)-3-methylphenyl]methyl}benzene-1,3-disulfonic acid
• Synonyms: Leuco xylene cyanole FF; 隐色二甲苯青 FF

Database IDs

• EC Number: 303-373-0
• MDL Number: MFCD06798107
• PubChem SID: 24883440; 162230105
• PubChem CID: 3023925

CALCULATED PROPERTIES

• Acid pKa: -2.4186559
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.9403024
• LogD (pH = 7.4): -0.08493389
• Log P: 3.4672093
• Molar Refractivity: 141.651 cm^3
• Polarizability: 53.620422 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

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

• Empirical Formula (Hill Notation): C25H30N2O6S2