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Amiodarone Hydrochloride
CAS: 19774-82-4 | C25H30ClI2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19774-82-4
Molecular Formula:
C25H30ClI2NO3
Molecular Mass:
681.78 g/mol
Names and Synonyms:
Amiodarone Hydrochloride
Methanone, (2-butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-, hydrochloride (1:1)
Ketone, 2-butyl-3-benzofuranyl 4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl, hydrochloride
Methanone, (2-butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-, hydrochloride
SKF 33134A
2-Butyl-3-benzofuranyl 4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl ketone hydrochloride
L 3428
Amiodarone hydrochloride
Amiodaronum hydrochloride
Cordarone
L 3428-Labaz
Trangorex
Pacerone
Miodaron
Angiodarona
Ritmocardyl
Ortacrone
Cordarex
Amiodar
Rythmarone
Cordarone X
Atlansil
Ancoron
Miocard
Nexterone
Identifiers:
SMILES:
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
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
Key Properties
Melting Point
156 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 681.78 g/mol | CAS Common Chemistry |
| 681.7800000000002 g/mol | RDKit | |
| 681.0003675000002 g/mol | RDKit | |
| 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 |
| LogP | 7.358000000000007 | RDKit |
| Molar Refractivity | 150.66549999999978 | RDKit |
