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Molecule
Dronedarone
CAS: 141626-36-0 · C31H44N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 141626-36-0
- Molecular Formula
- C31H44N2O5S
- Molecular Mass
- 556.77 g/mol
Identifiers
CAS Registry Number
141626-36-0
SMILES
CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChI Key
ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
InChI
InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
Names and Synonyms
- Dronedarone Synonym
- Methanesulfonamide, N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-5-benzofuranyl]- Synonym
- N-[2-Butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-5-benzofuranyl]methanesulfonamide Synonym
- SR 33589 Synonym
- Dronedarone Synonym
- SR 33589B Synonym
- N-[2-Butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]benzofuran-5-yl]methanesulfonamide Synonym
- N-[2-Butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]benzo[b]furan-5-yl]methanesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 556.77 g/mol | CAS Common Chemistry |
| 556.7690000000005 g/mol | RDKit | |
| 556.769 g/mol | RDKit | |
| 557.77 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(OCCCN(CCCC)CCCC)C=C1)C=2C=3C=C(C=CC3OC2CCCC)NS(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dronedarone | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 88.85 Ų | RDKit |
| LogP | 7.0490000000000075 | RDKit |
| 7.049 | RDKit | |
| 7.42 | chempirical lib | |
| Molar Refractivity | 159.53499999999966 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5161 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 556.297093508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 556.77 g/mol. Edit any field — others recompute live.
