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Molecule
Methadone Hydrochloride
CAS: 1095-90-5 · C21H28ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1095-90-5
- Molecular Formula
- C21H28ClNO
- Molecular Mass
- 345.91 g/mol
Identifiers
CAS Registry Number
1095-90-5
SMILES
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl
InChI Key
FJQXCDYVZAHXNS-UHFFFAOYSA-N
InChI
InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H
Names and Synonyms
- Methadone Hydrochloride Synonym
- 3-Heptanone, 6-(dimethylamino)-4,4-diphenyl-, hydrochloride (1:1) Synonym
- 3-Heptanone, 6-(dimethylamino)-4,4-diphenyl-, hydrochloride Synonym
- 6-Dimethylamino-4,4-diphenyl-3-heptanone hydrochloride Synonym
- Methadone hydrochloride Synonym
- 4,4-Diphenyl-6-dimethylamino-3-heptanone hydrochloride Synonym
- Mecodin Synonym
- Adolan Synonym
- Algidon Synonym
- Algolysin Synonym
- Butalgin Synonym
- Depridol Synonym
- dl-6-Dimethylamino-4,4-diphenyl-3-heptanone hydrochloride Synonym
- 4,4-Diphenyl-6-dimethylamino-3-heptanone hydrochloride (±)- Synonym
- Dolophin hydrochloride Synonym
- Fenadon Synonym
- Fenadone Synonym
- Hoechst 10820 Synonym
- Ketalgin hydrochloride Synonym
- dl-Methadone hydrochloride Synonym
- Miadone Synonym
- Moheptan Synonym
- Phenadone hydrochloride Synonym
- Racemic methadone hydrochloride Synonym
- (±)-Methadone hydrochloride Synonym
- Adanon hydrochloride Synonym
- Diaminon hydrochloride Synonym
- Polamidon Synonym
- Dolofin hydrochloride Synonym
- AN 148 Synonym
- Mephenon Synonym
- DL-Methadone hydrochloride Synonym
- Dolophine Synonym
- Heptadon Synonym
- Adanon Synonym
- Methadose Synonym
- Ketalgin Synonym
- Amidon Synonym
- NSC 19600 Synonym
- D,L-Methadone hydrochloride Synonym
- (±)-Methodone hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.91 g/mol | CAS Common Chemistry |
| 345.91400000000004 g/mol | RDKit | |
| 345.914 g/mol | RDKit | |
| 345.911 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(CC)C(C=1C=CC=CC1)(C=2C=CC=CC2)CC(N(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=FJQXCDYVZAHXNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235 °C | CAS Common Chemistry |
| Name | Methadone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 4.713800000000005 | RDKit |
| 4.7138 | RDKit | |
| Molar Refractivity | 103.97600000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 345.185942196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 345.91 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H28ClNO.
