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Molecule
Methylnaltrexone Bromide
CAS: 73232-52-7 · C21H26BrNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73232-52-7
- Molecular Formula
- C21H26BrNO4
- Molecular Mass
- 436.35 g/mol
Identifiers
CAS Registry Number
73232-52-7
SMILES
Br.C[N+]1(CC2CC2)CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChI Key
IFGIYSGOEZJNBE-KNLJMPJLSA-N
InChI
InChI=1S/C21H25NO4.BrH/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13;/h4-5,12,16,19,25H,2-3,6-11H2,1H3;1H/t16-,19+,20+,21-,22?;/m1./s1
Names and Synonyms
- Methylnaltrexone Bromide Synonym
- Morphinanium, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-17-methyl-6-oxo-, bromide (1:1), (5α)- Synonym
- Naltrexone methobromide Synonym
- MRZ 2663BR Synonym
- N-Methylnaltrexone bromide Synonym
- Naltrexone methyl bromide Synonym
- Methylnaltrexone bromide Synonym
- N-Cyclopropylmethyl-noroxymorphone methobromide Synonym
- Relistor Synonym
- MNTX Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 436.35 g/mol | CAS Common Chemistry |
| 436.34600000000023 g/mol | RDKit | |
| 436.346 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C1CCC2(O)C3CC4=CC=C(O)C=5OC1C2(C54)CC[N+]3(C)CC6CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25NO4.BrH/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13;/h4-5,12,16,19,25H,2-3,6-11H2,1H3;1H/t16-,19+,20+,21-,22?;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IFGIYSGOEZJNBE-KNLJMPJLSA-N | CAS Common Chemistry |
| Name | Methylnaltrexone bromide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.59 Ų | RDKit |
| 67.76 Ų | chempirical lib | |
| LogP | 1.6159 | RDKit |
| Molar Refractivity | 102.24620000000004 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 435.1045204119999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 436.35 g/mol. Edit any field — others recompute live.
