2-[({3-[1-(3-{[bis(carboxymethyl)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)(carboxymethyl)amino]acetic acid disodium

• ChemBase ID: 158537
• Molecular Formular: C38H44N2Na2O12
• Molecular Mass: 766.7417
• Monoisotopic Mass: 766.26896342
• 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]
• Canonical SMILES: OC(=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]
• InChI: InChI=1S/C38H44N2O12.2Na/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)
• InChIKey: IIOMADRKSIVUJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({3-[1-(3-{[bis(carboxymethyl)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)(carboxymethyl)amino]acetic acid disodium
• IUPAC Traditional name: [({3-[1-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-2-benzofuran-1-yl]-6-hydroxy-5-isopropyl-2-methylphenyl}methyl)(carboxymethyl)amino]acetic acid disodium
• Synonyms: Thymolphthalein Complexone sodium salt

Database IDs

• CAS Number: 85409-48-9
• MDL Number: MFCD00065993
• PubChem SID: 162252673
• PubChem CID: 71312658

CALCULATED PROPERTIES

• Acid pKa: 2.136195
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): -4.189511
• LogD (pH = 7.4): -7.058845
• Log P: -0.01886382
• Molar Refractivity: 190.9251 cm^3
• Polarizability: 72.458496 Å^3
• Polar Surface Area: 222.44 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 209 °C (dec.)(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C38H44N2Na2O12