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Molecule
Solvent Blue 59
CAS: 6994-46-3 · C18H18N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6994-46-3
- Molecular Formula
- C18H18N2O2
- Molecular Mass
- 294.35 g/mol
Identifiers
CAS Registry Number
6994-46-3
SMILES
CCNc1ccc(NCC)c2c1C(=O)c1ccccc1C2=O
InChI Key
JUUJTYPMICHIEM-UHFFFAOYSA-N
InChI
InChI=1S/C18H18N2O2/c1-3-19-13-9-10-14(20-4-2)16-15(13)17(21)11-7-5-6-8-12(11)18(16)22/h5-10,19-20H,3-4H2,1-2H3
Names and Synonyms
- Solvent Blue 59 Common Name
- 9,10-Anthracenedione, 1,4-bis(ethylamino)- Synonym
- Anthraquinone, 1,4-bis(ethylamino)- Synonym
- 1,4-Bis(ethylamino)-9,10-anthracenedione Synonym
- C.I. Solvent Blue 59 Synonym
- Calco Oil Blue N Synonym
- 1,4-Bis(ethylamino)anthraquinone Synonym
- Solvent Blue 59 Synonym
- 1,4-Bis(ethylamino)-9,10-anthraquinone Synonym
- Kayaset Blue FR Synonym
- C.I. Solvent Blue 105 Synonym
- C.I. 61552 Synonym
- Solvent Blue 105 Synonym
- Ceres Blue N Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.35 g/mol | CAS Common Chemistry |
| 294.35400000000004 g/mol | RDKit | |
| 294.354 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NCC)C13)NCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N2O2/c1-3-19-13-9-10-14(20-4-2)16-15(13)17(21)11-7-5-6-8-12(11)18(16)22/h5-10,19-20H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JUUJTYPMICHIEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197-198 °C | CAS Common Chemistry |
| Name | Solvent Blue 59 | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.199999999999996 Ų | RDKit |
| 58.2 Ų | RDKit | |
| LogP | 3.3256000000000014 | RDKit |
| 3.3256 | RDKit | |
| Molar Refractivity | 88.07640000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 294.13682781599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 294.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H18N2O2.
