tetrasodium 2-[({3-[3-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)-1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl]-6-hydroxy-2-methyl-5-(propan-2-yl)phenyl}methyl)(carboxylatomethyl)amino]acetate

• ChemBase ID: 103404
• Molecular Formular: C37H40N2Na4O13S
• Molecular Mass: 844.74318
• Monoisotopic Mass: 844.18418747
• SMILES: [Na+].[Na+].[Na+].[Na+].CC(C)c1c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c(C)c(c1)C1(OS(=O)(=O)c2c1cccc2)c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C
• Canonical SMILES: [O-]C(=O)CN(Cc1c(O)c(cc(c1C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C(C)C)c(c(c1C)CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4
• InChIKey: DIZZDZCUMBBRSG-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 2-[({3-[3-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)-1,1-dioxo-3H-2,1λ^6-benzoxathiol-3-yl]-6-hydroxy-2-methyl-5-(propan-2-yl)phenyl}methyl)(carboxylatomethyl)amino]acetate; tetrasodium 2-[({3-[3-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)-1,1-dioxo-3H-2,1$l^{6}-benzoxathiol-3-yl]-6-hydroxy-2-methyl-5-(propan-2-yl)phenyl}methyl)(carboxylatomethyl)amino]acetate
• IUPAC Traditional name: tetrasodium 2-[({3-[3-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-isopropyl-2-methylphenyl)-1,1-dioxo-2,1λ^6-benzoxathiol-3-yl]-6-hydroxy-5-isopropyl-2-methylphenyl}methyl)(carboxylatomethyl)amino]acetate; tetrapotassium 2-[({3-[3-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-isopropyl-2-methylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-6-hydroxy-5-isopropyl-2-methylphenyl}methyl)(carboxylatomethyl)amino]acetate
• Synonyms: 3,3′-Bis[N,N-di(carboxymethyl)aminomethyl]thymolsulfonephthalein sodium salt; Thymolsulfonphthalein-3′,3″-bis(methyliminodiacetic acid sodium salt); Methylthymol Blue sodium salt; MTB; Thymolsulfonphthalein-3',3"-bis(methyliminodiacetic acid sodium salt); 3,3'-Bis[N,N-di(carboxymethyl)aminomethyl]thymolsulfonephthalein sodium salt; METHYL THYMOL BLUE; METHYLTHYMOL BLUE; 3,3′-双[N,N-二(羧甲基)氨基甲基]百里酚蓝 钠盐; 百里酚蓝-3′,3″-双(甲基亚氨基二乙酸钠盐); 甲基百里酚蓝 钠盐

Database IDs

• CAS Number: 1945-77-3
• EC Number: 217-743-3
• MDL Number: MFCD00148905
• PubChem SID: 162091325; 24891759; 24860242
• PubChem CID: 73037

CALCULATED PROPERTIES

• Acid pKa: 1.9336019
• H Acceptors: 14
• H Donor: 2
• LogD (pH = 5.5): -4.8982444
• LogD (pH = 7.4): -7.428298
• Log P: -0.4982241
• Molar Refractivity: 237.353 cm^3
• Polarizability: 74.30564 Å^3
• Polar Surface Area: 250.83 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 438 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: indicator for metal titration
• Compostion: Dye content, 70%
• Suitability: complies for suitability for complexometry
• Linear Formula: C37H40N2O13SNa4

DETAILS

MP Biomedicals - 02151678

Black-violet crystalline powder
Soluble in water, but not in alcohol and ether. Indicator and photometric reagent for various metals.

MP Biomedicals - 05207325

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B42004

Packaging
5 g in glass bottle

Sigma Aldrich - 31042

General description
Visit our Titration Center to learn more.

REFERENCES

• Cheng, K.L., et al., Handbook of Organic Analytical Reagents, CRC Press (1982).