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Molecule
Alizarin Complexone
CAS: 3952-78-1 · C19H15NO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3952-78-1
- Molecular Formula
- C19H15NO8
- Molecular Mass
- 385.33 g/mol
Identifiers
CAS Registry Number
3952-78-1
SMILES
O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChI Key
PWIGYBONXWGOQE-UHFFFAOYSA-N
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)
Names and Synonyms
- Alizarin Complexone Synonym
- Glycine, N-(carboxymethyl)-N-[(9,10-dihydro-3,4-dihydroxy-9,10-dioxo-2-anthracenyl)methyl]- Synonym
- Acetic acid, [[(3,4-dihydroxy-2-anthraquinonyl)methyl]imino]di- Synonym
- N-(Carboxymethyl)-N-[(9,10-dihydro-3,4-dihydroxy-9,10-dioxo-2-anthracenyl)methyl]glycine Synonym
- Alizarin complexon Synonym
- Alizarin Fluorine Blue Synonym
- Alizarine Complexone Synonym
- 1,2-Dihydroxyanthraquinone-3-methylamine-N,N-diacetic acid Synonym
- 3-Aminomethylalizarin-N,N-diacetic acid Synonym
- Alizarin complexone Synonym
- Alizarine complexon Synonym
- Alizarine Fluorine Blue Synonym
- Alizarin complexan Synonym
- Alizarine complexan Synonym
- NSC 293056 Synonym
- N-(3,4-Dihydroxy-2-anthraquinonylmethyl)iminodiacetic acid Synonym
- 2,2′-(((3,4-Dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl)azanediyl)diacetic acid Synonym
- 2,2′-[[(3,4-Dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]imino]diacetic acid Synonym
- 2-[Carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 385.33 g/mol | CAS Common Chemistry |
| 385.32800000000015 g/mol | RDKit | |
| 385.328 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 |
| 152.21 Ų | chempirical lib | |
| LogP | 0.8443999999999998 | RDKit |
| 0.8444 | RDKit | |
| 0.9 | chempirical lib | |
| Molar Refractivity | 93.62720000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 385.07976644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 385.33 g/mol. Edit any field — others recompute live.
