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Molecule
Amiodarone Hydrochloride
CAS: 19774-82-4 · C25H30ClI2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19774-82-4
- Molecular Formula
- C25H30ClI2NO3
- Molecular Mass
- 681.78 g/mol
Identifiers
CAS Registry Number
19774-82-4
SMILES
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChI Key
ITPDYQOUSLNIHG-UHFFFAOYSA-N
InChI
InChI=1S/C25H29I2NO3.ClH/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;1H
Names and Synonyms
- Amiodarone Hydrochloride Common Name
- Methanone, (2-butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-, hydrochloride (1:1) Synonym
- Ketone, 2-butyl-3-benzofuranyl 4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl, hydrochloride Synonym
- Methanone, (2-butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-, hydrochloride Synonym
- SKF 33134A Synonym
- 2-Butyl-3-benzofuranyl 4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl ketone hydrochloride Synonym
- L 3428 Synonym
- Amiodarone hydrochloride Synonym
- Amiodaronum hydrochloride Synonym
- Cordarone Synonym
- L 3428-Labaz Synonym
- Trangorex Synonym
- Pacerone Synonym
- Miodaron Synonym
- Angiodarona Synonym
- Ritmocardyl Synonym
- Ortacrone Synonym
- Cordarex Synonym
- Amiodar Synonym
- Rythmarone Synonym
- Cordarone X Synonym
- Atlansil Synonym
- Ancoron Synonym
- Miocard Synonym
- Nexterone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 681.78 g/mol | CAS Common Chemistry |
| 681.7800000000002 g/mol | RDKit | |
| 682.785 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C1=CC(I)=C(OCCN(CC)CC)C(I)=C1)C=2C=3C=CC=CC3OC2CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H29I2NO3.ClH/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;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ITPDYQOUSLNIHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | Amiodarone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 32 | 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 | 7.358000000000007 | RDKit |
| 7.358 | RDKit | |
| 8.08 | chempirical lib | |
| Molar Refractivity | 150.66549999999978 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 681.0003675000002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 681.78 g/mol. Edit any field — others recompute live.
