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Molecule
Naltrexone Hydrochloride
CAS: 16676-29-2 · C20H24ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16676-29-2
- Molecular Formula
- C20H24ClNO4
- Molecular Mass
- 377.87 g/mol
Identifiers
CAS Registry Number
16676-29-2
SMILES
Cl.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChI Key
RHBRMCOKKKZVRY-ITLPAZOVSA-N
InChI
InChI=1S/C20H23NO4.ClH/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;/h3-4,11,15,18,22,24H,1-2,5-10H2;1H/t15-,18+,19+,20-;/m1./s1
Names and Synonyms
- Naltrexone Hydrochloride Common Name
- Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, hydrochloride (1:1), (5α)- Synonym
- Morphinan-6-one, 17-(cyclopropylmethyl)-4,5α-epoxy-3,14-dihydroxy-, hydrochloride Synonym
- Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, hydrochloride, (5α)- Synonym
- EN 1639A Synonym
- NIH 8503 Synonym
- Trexan Synonym
- Naltrexone hydrochloride Synonym
- Nalorex Synonym
- Antaxone Synonym
- Depade Synonym
- ReVia Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 377.87 g/mol | CAS Common Chemistry |
| 377.8680000000002 g/mol | RDKit | |
| 377.868 g/mol | RDKit | |
| 377.865 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1CCC2(O)C3N(CCC42C5=C(OC14)C(O)=CC=C5C3)CC6CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C20H23NO4.ClH/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;/h3-4,11,15,18,22,24H,1-2,5-10H2;1H/t15-,18+,19+,20-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RHBRMCOKKKZVRY-ITLPAZOVSA-N | CAS Common Chemistry |
| Name | Naltrexone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.0 Ų | RDKit |
| 69.77 Ų | chempirical lib | |
| LogP | 1.9472 | RDKit |
| Molar Refractivity | 97.04560000000004 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 377.139385928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 377.87 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H24ClNO4.
