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Molecule
O-Cresolphthalein Complexone
CAS: 2411-89-4 · C32H32N2O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2411-89-4
- Molecular Formula
- C32H32N2O12
- Molecular Mass
- 636.61 g/mol
Identifiers
CAS Registry Number
2411-89-4
SMILES
Cc1cc(C2(c3cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c3)OC(=O)c3ccccc32)cc(CN(CC(=O)O)CC(=O)O)c1O
InChI Key
IYZPEGVSBUNMBE-UHFFFAOYSA-N
InChI
InChI=1S/C32H32N2O12/c1-17-7-21(9-19(29(17)43)11-33(13-25(35)36)14-26(37)38)32(24-6-4-3-5-23(24)31(45)46-32)22-8-18(2)30(44)20(10-22)12-34(15-27(39)40)16-28(41)42/h3-10,43-44H,11-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
Names and Synonyms
- O-Cresolphthalein Complexone Synonym
- Glycine, N,N′-[(3-oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)- Synonym
- Phenolphthalein, 3′,3′′-bis[[bis(carboxymethyl)amino]methyl]-5′,5′′-dimethyl- Synonym
- N,N′-[(3-Oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)glycine] Synonym
- Cresolphthalein complexon Synonym
- o-Cresolphthalein complexon Synonym
- Cresolphthalexon Synonym
- o-Cresolphthalexon Synonym
- 3,3′-Bis[N,N-di(carboxymethyl)aminomethyl]-o-cresolphthalein Synonym
- o-Cresolphthalein complexone Synonym
- Phthalein complexone Synonym
- o-Cresolphthalexone Synonym
- 3,3′-Bis[N,N-bis(carboxymethyl)aminomethyl]-o-cresolphthalein Synonym
- NSC 298195 Synonym
- 2-[[5-[1-[3-[[Carboxylatomethyl(carboxymethyl)azaniumyl]methyl]-4-hydroxy-5-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)azaniumyl]acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 636.61 g/mol | CAS Common Chemistry |
| 636.6100000000004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CC=1C=C(C=C(C1O)C)C2(OC(=O)C=3C=CC=CC32)C=4C=C(C(O)=C(C4)CN(CC(=O)O)CC(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H32N2O12/c1-17-7-21(9-19(29(17)43)11-33(13-25(35)36)14-26(37)38)32(24-6-4-3-5-23(24)31(45)46-32)22-8-18(2)30(44)20(10-22)12-34(15-27(39)40)16-28(41)42/h3-10,43-44H,11-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42) | CAS Common Chemistry |
| InChI Key | InChIKey=IYZPEGVSBUNMBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | o-Cresolphthalein complexone | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 222.43999999999997 Ų | RDKit |
| 222.44 Ų | RDKit | |
| 221.98 Ų | chempirical lib | |
| LogP | 2.11934 | RDKit |
| 2.1193 | RDKit | |
| Molar Refractivity | 158.5242999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2812 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 636.195524464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 636.61 g/mol. Edit any field — others recompute live.
