disodium 5-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-{2-[4-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]ethenyl}benzene-1-sulfonate

• ChemBase ID: 105018
• Molecular Formular: C40H42N12Na2O10S2
• Molecular Mass: 960.94542
• Monoisotopic Mass: 960.23836617
• SMILES: [Na+].[Na+].OCCN(CCO)c1nc(Nc2cc(c(cc2)/C=C\c2c(cc(Nc3nc(Nc4ccccc4)nc(n3)N(CCO)CCO)cc2)S(=O)(=O)[O-])S(=O)(=O)[O-])nc(Nc2ccccc2)n1
• 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.[Na+].[Na+]
• InChI: InChI=1S/C40H44N12O10S2.2Na/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);;/q;2*+1/p-2
• InChIKey: YJHDFAAFYNRKQE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-{2-[4-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]ethenyl}benzene-1-sulfonate
• IUPAC Traditional name: dipotassium 5-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-{2-[4-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]ethenyl}benzenesulfonate
• Synonyms: Calcofluor white M2R; C.I. 40622; FLUORESCENT BRIGHTENER 28

Database IDs

• CAS Number: 4404-43-7
• EC Number: 224-548-7
• PubChem SID: 162092083
• PubChem CID: 71299713

CALCULATED PROPERTIES

• Acid pKa: -2.8186047
• H Acceptors: 22
• H Donor: 8
• LogD (pH = 5.5): 0.3709122
• LogD (pH = 7.4): 0.9613882
• Log P: -0.5434454
• Molar Refractivity: 241.0888 cm^3
• Polarizability: 89.732445 Å^3
• Polar Surface Area: 327.26 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 290°C
• Flash Point: > 93.3°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02158067

(Calcofluor white M2R) C.I. 40622 C₄₀H₄₂N₁₂O₁₀S₂Na₂ MW 960.9