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Molecule
Valethamate Bromide
CAS: 90-22-2 · C19H32BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90-22-2
- Molecular Formula
- C19H32BrNO2
- Molecular Mass
- 386.37 g/mol
Identifiers
CAS Registry Number
90-22-2
SMILES
CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-]
InChI Key
CEJGGHKJHDHLAZ-UHFFFAOYSA-M
InChI
InChI=1S/C19H32NO2.BrH/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3;/h9-13,16,18H,6-8,14-15H2,1-5H3;1H/q+1;/p-1
Names and Synonyms
- Valethamate Bromide Synonym
- Ethanaminium, N,N-diethyl-N-methyl-2-[(3-methyl-1-oxo-2-phenylpentyl)oxy]-, bromide (1:1) Synonym
- Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, 3-methyl-2-phenylvalerate Synonym
- Diethyl(2-hydroxyethyl)methylammonium bromide 3-methyl-2-phenylvalerate Synonym
- Ethanaminium, N,N-diethyl-N-methyl-2-[(3-methyl-1-oxo-2-phenylpentyl)oxy]-, bromide Synonym
- Valeric acid, 3-methyl-2-phenyl-, ester with diethyl(2-hydroxyethyl)methylammonium bromide Synonym
- 2-Diethylaminoethyl 3-methyl-2-phenylvalerate methylbromide Synonym
- 2-Diethylaminoethyl 2-phenyl-3-methylvalerate methyl bromide Synonym
- Diethyl(2-hydroxyethyl)methylammonium 3-methyl-2-phenylvalerate bromide Synonym
- Epidosin Synonym
- 3-Methyl-2-phenylvaleric acid 2-diethylaminoethyl ester methyl bromide Synonym
- 3-Methyl-2-phenylvaleric acid diethyl(2-hydroxyethyl)methylammonium bromide ester Synonym
- Murel Synonym
- 2-Phenyl-3-methylvaleric acid β-(diethylamino)ethyl ester bromomethylate Synonym
- Valethamate bromide Synonym
- Resitan Synonym
- Elist Synonym
- Epidosan Synonym
- Letamate Synonym
- S 78 Synonym
- Velamate Synonym
- Release V Synonym
- Barespan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.37 g/mol | CAS Common Chemistry |
| 386.3739999999999 g/mol | RDKit | |
| 386.374 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OCC[N+](C)(CC)CC)C(C=1C=CC=CC1)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C19H32NO2.BrH/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3;/h9-13,16,18H,6-8,14-15H2,1-5H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=CEJGGHKJHDHLAZ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 101.5 °C | CAS Common Chemistry |
| Name | Valethamate bromide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.8499000000000017 | RDKit |
| 0.8499 | RDKit | |
| Molar Refractivity | 91.73040000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6316 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 385.161641364 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 386.37 g/mol. Edit any field — others recompute live.
