tetrasodium 2-[({3-[1-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-6-hydroxy-2-methyl-5-(propan-2-yl)phenyl}methyl)(carboxylatomethyl)amino]acetate

• ChemBase ID: 157832
• Molecular Formular: C38H40N2Na4O12
• Molecular Mass: 808.68948
• Monoisotopic Mass: 808.21720185
• SMILES: Cc1c(cc(c(c1CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)C1(c2ccccc2C(=O)O1)c1cc(c(c(c1C)CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C.[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(Cc1c(O)c(cc(c1C)C1(OC(=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/C38H44N2O12.4Na/c1-19(2)24-11-29(21(5)26(35(24)49)13-39(15-31(41)42)16-32(43)44)38(28-10-8-7-9-23(28)37(51)52-38)30-12-25(20(3)4)36(50)27(22(30)6)14-40(17-33(45)46)18-34(47)48;;;;/h7-12,19-20,49-50H,13-18H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;/q;4*+1/p-4
• InChIKey: VAYRRAYILPWSLZ-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 2-[({3-[1-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-6-hydroxy-2-methyl-5-(propan-2-yl)phenyl}methyl)(carboxylatomethyl)amino]acetate
• IUPAC Traditional name: tetrasodium 2-[({3-[1-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-2-benzofuran-1-yl]-6-hydroxy-5-isopropyl-2-methylphenyl}methyl)(carboxylatomethyl)amino]acetate
• Synonyms: 3′,3″-Bis[N,N-di(carboxymethyl)aminomethyl]thymolphthalein; Thymolphthalein-2′,2″-bis(methyliminodiacetic acid sodium salt); Thymolphthalexon; 3′,3″-双[N,N-二(羧甲基)氨甲基]百里酚酞; 百里酚酞-2′,2″-双(甲基亚氨基二乙酸钠盐); 百里酚酞络合指示剂

Database IDs

• CAS Number: 62698-55-9
• MDL Number: MFCD16661172
• Beilstein Number: 1339087
• PubChem SID: 162251968; 24860634
• PubChem CID: 112917

CALCULATED PROPERTIES

• Acid pKa: 2.136195
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): -4.189511
• LogD (pH = 7.4): -7.058845
• Log P: -0.01886382
• Molar Refractivity: 234.2735 cm^3
• Polarizability: 72.00506 Å^3
• Polar Surface Area: 233.76 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: indicator for complexometry
• Suitability: corresponds for suitability for complexometry
• Empirical Formula (Hill Notation): C38H40N2Na4O12

DETAILS

Sigma Aldrich - 33933

General description
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