Back to Search
Alizarin Complexone
CAS: 3952-78-1 | C19H15NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3952-78-1
Molecular Formula:
C19H15NO8
Molecular Mass:
385.33 g/mol
Names and Synonyms:
Alizarin Complexone
Glycine, N-(carboxymethyl)-N-[(9,10-dihydro-3,4-dihydroxy-9,10-dioxo-2-anthracenyl)methyl]-
Acetic acid, [[(3,4-dihydroxy-2-anthraquinonyl)methyl]imino]di-
N-(Carboxymethyl)-N-[(9,10-dihydro-3,4-dihydroxy-9,10-dioxo-2-anthracenyl)methyl]glycine
Alizarin complexon
Alizarin Fluorine Blue
Alizarine Complexone
1,2-Dihydroxyanthraquinone-3-methylamine-N,N-diacetic acid
3-Aminomethylalizarin-N,N-diacetic acid
Alizarin complexone
Alizarine complexon
Alizarine Fluorine Blue
Alizarin complexan
Alizarine complexan
NSC 293056
N-(3,4-Dihydroxy-2-anthraquinonylmethyl)iminodiacetic acid
2,2′-(((3,4-Dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl)azanediyl)diacetic acid
2,2′-[[(3,4-Dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]imino]diacetic acid
2-[Carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid
Identifiers:
SMILES:
O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChI:
InChI=1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)
Key Properties
Melting Point
184 °C
CAS Common Chemistry
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 | 385.33 g/mol | CAS Common Chemistry |
| 385.32800000000015 g/mol | RDKit | |
| 385.07976644 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CC1=CC=2C(=O)C=3C=CC=CC3C(=O)C2C(O)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=PWIGYBONXWGOQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184 °C | CAS Common Chemistry |
| Name | Alizarin complexone | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 152.44 Ų | RDKit |
| LogP | 0.8443999999999998 | RDKit |
| Molar Refractivity | 93.62720000000004 | RDKit |
