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Molecule
Naloxone Hydrochloride Dihydrate
CAS: 51481-60-8 · C19H26ClNO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51481-60-8
- Molecular Formula
- C19H26ClNO6
- Molecular Mass
- 399.87 g/mol
Identifiers
CAS Registry Number
51481-60-8
SMILES
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl.O.O
InChI Key
TXMZWEASFRBVKY-IOQDSZRYSA-N
InChI
InChI=1S/C19H21NO4.ClH.2H2O/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;;;/h2-4,14,17,21,23H,1,5-10H2;1H;2*1H2/t14-,17+,18+,19-;;;/m1.../s1
Names and Synonyms
- Naloxone Hydrochloride Dihydrate Common Name
- Morphinan-6-one, 4,5-epoxy-3,14-dihydroxy-17-(2-propenyl)-, hydrochloride, dihydrate, (5α)- Synonym
- Naloxone hydrochloride dihydrate Synonym
- Nyxoid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 399.87 g/mol | CAS Common Chemistry |
| 399.87100000000015 g/mol | RDKit | |
| 399.871 g/mol | RDKit | |
| 399.868 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1CCC2(O)C3N(CC=C)CCC42C5=C(OC14)C(O)=CC=C5C3.O | CAS Common Chemistry |
| InChI | InChI=1S/C19H21NO4.ClH.2H2O/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;;;/h2-4,14,17,21,23H,1,5-10H2;1H;2*1H2/t14-,17+,18+,19-;;;/m1.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TXMZWEASFRBVKY-IOQDSZRYSA-N | CAS Common Chemistry |
| Name | Naloxone hydrochloride dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 133.0 Ų | RDKit |
| LogP | 0.07379999999999975 | RDKit |
| 0.0738 | RDKit | |
| Molar Refractivity | 101.74620000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5263 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 399.1448652319999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 399.87 g/mol. Edit any field — others recompute live.
