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Molecule
Aluminon
CAS: 569-58-4 · C22H23N3O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 569-58-4
- Molecular Formula
- C22H23N3O9
- Molecular Mass
- 473.44 g/mol
Identifiers
CAS Registry Number
569-58-4
SMILES
N.N.N.O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChI Key
AIPNSHNRCQOTRI-UHFFFAOYSA-N
InChI
InChI=1S/C22H14O9.3H3N/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);3*1H3
Names and Synonyms
- Aluminon Synonym
- Benzoic acid, 3,3′-[(3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene]bis[6-hydroxy-, ammonium salt (1:3) Synonym
- C.I. Mordant Violet 39, triammonium salt Synonym
- Benzoic acid, 5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-2-hydroxy-, triammonium salt Synonym
- Aluminon Synonym
- 1,4-Cyclohexadiene-1-carboxylic acid, 3-[bis(3-carboxy-4-hydroxyphenyl)methylene]-6-oxo-, triammonium salt Synonym
- Ammonium aurintricarboxylate Synonym
- Aurintricarboxylic acid ammonium salt Synonym
- Aurintricarboxylic acid triammonium salt Synonym
- Triammonium aurintricarboxylate Synonym
- Triammonium dihydroxyfuchsonetricarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 473.44 g/mol | CAS Common Chemistry |
| 473.43800000000016 g/mol | RDKit | |
| 473.438 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aluminon | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC(C=CC1=O)=C(C2=CC=C(O)C(=C2)C(=O)O)C3=CC=C(O)C(=C3)C(=O)O.N | CAS Common Chemistry |
| InChI | InChI=1S/C22H14O9.3H3N/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);3*1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AIPNSHNRCQOTRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aluminon | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 274.42999999999995 Ų | RDKit |
| 274.43 Ų | RDKit | |
| LogP | 2.9320000000000004 | RDKit |
| 2.932 | RDKit | |
| Molar Refractivity | 121.08630000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 473.1434293159999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 473.44 g/mol. Edit any field — others recompute live.
