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Molecule
Clidinium Bromide
CAS: 3485-62-9 · C22H26BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3485-62-9
- Molecular Formula
- C22H26BrNO3
- Molecular Mass
- 432.36 g/mol
Identifiers
CAS Registry Number
3485-62-9
SMILES
C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChI Key
GKEGFOKQMZHVOW-UHFFFAOYSA-M
InChI
InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Clidinium Bromide Synonym
- 1-Azoniabicyclo[2.2.2]octane, 3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-, bromide (1:1) Synonym
- Quinuclidinium, 3-hydroxy-1-methyl-, bromide, benzilate Synonym
- 1-Azoniabicyclo[2.2.2]octane, 3-[(hydroxydiphenylacetyl)oxy]-1-methyl-, bromide Synonym
- 3-Hydroxy-1-methylquinuclidinium bromide, benzilate Synonym
- Ro 2-3773 Synonym
- 3-(Benziloyloxy)-1-methylquinuclidinium bromide Synonym
- Clidinium bromide Synonym
- 1-Methyl-3-(benziloyloxy)quinuclidinium bromide Synonym
- Quarzan Synonym
- Quarzan bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.36 g/mol | CAS Common Chemistry |
| 432.35800000000006 g/mol | RDKit | |
| 432.358 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1C[N+]2(C)CCC1CC2)C(O)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GKEGFOKQMZHVOW-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 240.5 °C | CAS Common Chemistry |
| Name | Clidinium bromide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | -0.291499999999999 | RDKit |
| -0.2915 | RDKit | |
| Molar Refractivity | 99.27220000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 431.109605792 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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40
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.
External Resources
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MW = 432.36 g/mol. Edit any field — others recompute live.
