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Molecule
Tilorone Hydrochloride
CAS: 27591-69-1 · C25H36Cl2N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27591-69-1
- Molecular Formula
- C25H36Cl2N2O3
- Molecular Mass
- 483.48 g/mol
Identifiers
CAS Registry Number
27591-69-1
SMILES
CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2.Cl.Cl
InChI Key
BSVYJQAWONIOOU-UHFFFAOYSA-N
InChI
InChI=1S/C25H34N2O3.2ClH/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19;;/h9-12,17-18H,5-8,13-16H2,1-4H3;2*1H
Names and Synonyms
- Tilorone Hydrochloride Common Name
- Amixinum Synonym
- 9H-Fluoren-9-one, 2,7-bis[2-(diethylamino)ethoxy]-, hydrochloride (1:2) Synonym
- Fluoren-9-one, 2,7-bis[2-(diethylamino)ethoxy]-, dihydrochloride Synonym
- 9H-Fluoren-9-one, 2,7-bis[2-(diethylamino)ethoxy]-, dihydrochloride Synonym
- Tilorone dihydrochloride Synonym
- Tilorone hydrochloride Synonym
- DEAE-F Synonym
- RMI 10008DA Synonym
- RMI 10028DA Synonym
- Amyxin Synonym
- NSC 143969 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 483.48 g/mol | CAS Common Chemistry |
| 483.4800000000003 g/mol | RDKit | |
| 483.474 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1C=2C=C(OCCN(CC)CC)C=CC2C3=CC=C(OCCN(CC)CC)C=C13 | CAS Common Chemistry |
| InChI | InChI=1S/C25H34N2O3.2ClH/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19;;/h9-12,17-18H,5-8,13-16H2,1-4H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=BSVYJQAWONIOOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235-237 °C | CAS Common Chemistry |
| Name | Tilorone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.01 Ų | RDKit |
| 41.55 Ų | chempirical lib | |
| LogP | 5.182800000000007 | RDKit |
| 5.1828 | RDKit | |
| Molar Refractivity | 136.3725 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.48 | RDKit |
| Exact Mass | 482.210298372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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
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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.
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MW = 483.48 g/mol. Edit any field — others recompute live.
