5-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-[(E)-2-[4-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-sulfophenyl]ethenyl]benzene-1-sulfonic acid

• ChemBase ID: 134303
• Molecular Formular: C40H44N12O10S2
• Molecular Mass: 916.98176
• Monoisotopic Mass: 916.27447767
• SMILES: c1ccc(cc1)Nc1nc(nc(n1)N(CCO)CCO)Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(nc(n1)N(CCO)CCO)Nc1ccccc1
• Canonical SMILES: OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)/C=C/c2ccc(cc2S(=O)(=O)O)Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)nc(n1)Nc1ccccc1)CCO
• InChI: InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b12-11+
• InChIKey: CNGYZEMWVAWWOB-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-[(E)-2-[4-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-sulfophenyl]ethenyl]benzene-1-sulfonic acid
• IUPAC Traditional name: 5-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-[(E)-2-[4-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
• Synonyms: Calcofluor White M2R; Tinopal UNPA-GX; Fluorescent Brightener 28

Database IDs

• CAS Number: 4404-43-7
• EC Number: 224-548-7
• MDL Number: MFCD00308955
• PubChem SID: 162228580; 24894849
• PubChem CID: 6108780

CALCULATED PROPERTIES

• Acid pKa: -2.8186047
• H Acceptors: 22
• H Donor: 10
• LogD (pH = 5.5): 0.3709122
• LogD (pH = 7.4): 0.9613882
• Log P: -0.5434454
• Molar Refractivity: 243.3322 cm^3
• Polarizability: 89.917946 Å^3
• Polar Surface Area: 321.6 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

DETAILS

Sigma Aldrich - F3543

Frequently Asked Questions
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General description
Used for the staining of fungi and as a viability stain. Industrial uses include use as a fluorescent brightening agent for cellulose and polyamide fabrics, paper and in detergents and soaps.