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Molecule
Amiodarone
CAS: 1951-25-3 · C25H29I2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1951-25-3
- Molecular Formula
- C25H29I2NO3
- Molecular Mass
- 645.32 g/mol
Identifiers
CAS Registry Number
1951-25-3
SMILES
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChI Key
IYIKLHRQXLHMJQ-UHFFFAOYSA-N
InChI
InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
Names and Synonyms
- Amiodarone Common Name
- Methanone, (2-butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]- Synonym
- Ketone, 2-butyl-3-benzofuranyl 4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl Synonym
- (2-Butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone Synonym
- Amiodarone Synonym
- 2-Butyl-3-benzofuranyl p-[(2-diethylamino)ethoxy]-m,m-diiodophenyl ketone Synonym
- 2-n-Butyl-3′,5′-diiodo-4′-N-diethylaminoethoxy-3-benzoylbenzofuran Synonym
- 2-Butyl-3-[3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl]benzofuran Synonym
- Sedacoron Synonym
- Sedacorone Synonym
- Ancaron Synonym
- Amidorone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 645.32 g/mol | CAS Common Chemistry |
| 645.3190000000002 g/mol | RDKit | |
| 645.319 g/mol | RDKit | |
| 646.327 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC(I)=C(OCCN(CC)CC)C(I)=C1)C=2C=3C=CC=CC3OC2CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IYIKLHRQXLHMJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Amiodarone | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 42.68 Ų | RDKit |
| 38.54 Ų | chempirical lib | |
| LogP | 6.936200000000007 | RDKit |
| 6.9362 | RDKit | |
| 7.27 | chempirical lib | |
| Molar Refractivity | 143.41749999999985 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 645.0236897880001 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 |
|---|
200 ppm
180
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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 = 645.32 g/mol. Edit any field — others recompute live.
