N,N'-((3-Oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-3,1-phenylene)methylene))bis(N-(carboxymethyl)glycine)
Basic information
- CAS
25296-54-2- Standard SMILES
O=C(O)CN(CC(=O)O)Cc1cc(C2(c3ccc(O)c(CN(CC(=O)O)CC(=O)O)c3)OC(=O)c3ccccc32)ccc1O- InChIKey
QHKMTHBQSIKVAC-UHFFFAOYSA-N- Molecular formula
- C30H28N2O12
- Average molar mass
- 608.5 g/mol
- Monoisotopic mass
- 608.16422433
Overview
hepatobiliary radiopharmaceutical when labeled with 113m indium; RN given refers to parent cpd
Names & identifiers
- Preferred name
- N,N'-((3-Oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-3,1-phenylene)methylene))bis(N-(carboxymethyl)glycine)
- IUPAC
- 2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxyphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid
- English name
- PHENOLPHTHALEIN COMPLEXONE
- Molecular formula
- C30H28N2O12
- Molecular weight
- 608.55
Names & synonyms
Phenolphthalexon25296-54-2DTXSID20897393N,N'-((3-Oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-3,1-phenylene)methylene))bis(N-(carboxymethyl)glycine)N,N'-[(3-Oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-3,1-phenylene)methylene]]bis[N-(carboxymethyl)glycine]RefChem:172879DTXCID501035112246-796-52-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxyphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acidEINECS 246-796-5Phenolphthalein complex indicatorSCHEMBL11579418
Show more names
PPC【Dotite】PhenolphthalexonePHENOLPHTHALEIN COMPPHENOLPHTHALEIN COMPLEXONE3,3'-BIS[N,N-DI(CARBOXYMETHYL)AMINOMETHYL]PHENOLPHTHALEIN3,3'-BIS[N,N-BIS(CARBOXYMETHYL)AMINOMETHYL]PHENOLPHTHALEIN1,1-Bis[3-[N,N-di(carboxymethyl)aminomethyl]-4-hydroxyphenyl]isobenzofuran-3-one3,3-Bis[4-hydroxy-3-[[bis(carboxymethyl)amino]methyl]phenyl]-1(3H)-isobenzofuranone
Properties
Computed structural properties
- XLogP
- -2.7
- Topological polar surface area
- 222 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 14
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 990
Physicochemical properties
- Boiling point
- 903.4 · 903.4±65.0 °C(Predicted)
- Density
- 1.57 · 1.570±0.06 g/cm3(Predicted)
- pka
- 1.47 · 1.47±0.10(Predicted)
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Compound notes
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