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



Compound number:
MolPort-039-141-140
CAS number: 1913-93-5
IUPAC:
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
IUPAC traditional:
[({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
SMILES:
CC(C)c1cc(c(C)c(CN(CC(O)=O)CC(O)=O)c1O)C1(OC(=O)c2ccccc12)c1cc(C(C)C)c(O)c(CN(CC(O)=O)CC(O)=O)c1C
InChI key:
AGXCADFSYJNMEG-UHFFFAOYSA-N
Molecular formula:
C38H44N2O12
Molecular weight: 720.772
Solubility: not available

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More Information

Compound Identifiers
Compound number: MolPort-039-141-140
CAS number: 1913-93-5

Names, Synonyms and 3rd Party Identifiers
Name: ZINC000004261882
MFCD00001619
Glycine,N,N'-[(3-oxo-1(3H)-isobenzofuranylidene)bis[[6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene]methylene]]bis[N-(carboxymethyl)-
Thymolphthalein complexone

InChI
InChI: 1S/C38H44N2O12/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)
InChI key: AGXCADFSYJNMEG-UHFFFAOYSA-N

Calculated Properties
Molecular formula: C38H44N2O12
Molecular weight: 720.772

Other

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