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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
Names and Synonyms:
O-Cresolphthalein Complexone
Glycine, N,N′-[(3-oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-
Phenolphthalein, 3′,3′′-bis[[bis(carboxymethyl)amino]methyl]-5′,5′′-dimethyl-
N,N′-[(3-Oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)glycine]
Cresolphthalein complexon
o-Cresolphthalein complexon
Cresolphthalexon
o-Cresolphthalexon
3,3′-Bis[N,N-di(carboxymethyl)aminomethyl]-o-cresolphthalein
o-Cresolphthalein complexone
Phthalein complexone
o-Cresolphthalexone
3,3′-Bis[N,N-bis(carboxymethyl)aminomethyl]-o-cresolphthalein
NSC 298195
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
Identifiers:
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:
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 636.61 g/mol | CAS Common Chemistry |
| 636.6100000000004 g/mol | RDKit | |
| 636.195524464 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 |
| LogP | 2.11934 | RDKit |
| Molar Refractivity | 158.5242999999998 | RDKit |
