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Molecule
Tiotropium Bromide
CAS: 136310-93-5 · C19H22BrNO4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 136310-93-5
- Molecular Formula
- C19H22BrNO4S2
- Molecular Mass
- 472.43 g/mol
Identifiers
CAS Registry Number
136310-93-5
SMILES
C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChI Key
DQHNAVOVODVIMG-FOGIBKMMNA-M
InChI
InChI=1/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1/t11-,12-,13+,16-,17+;
Names and Synonyms
- Tiotropium Bromide Common Name
- 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(2-hydroxy-2,2-di-2-thienylacetyl)oxy]-9,9-dimethyl-, bromide (1:1), (1α,2β,4β,5α,7β)- Synonym
- 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-, bromide, (1α,2β,4β,5α,7β)- Synonym
- 3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, 3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane deriv. Synonym
- Tiotropium bromide Synonym
- BA 679BR Synonym
- Spiriva Synonym
- tiopropium Synonym
- (1α,2β,4β,5α,7β)-7-[(Hydroxydi-2-thienylacetyl)oxy]-9,9-di-methyl-3-oxa-9-azoniatricyclo[3.3.1.0]nonane bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 472.43 g/mol | CAS Common Chemistry |
| 472.4260000000001 g/mol | RDKit | |
| 472.426 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1CC2C3OC3C(C1)[N+]2(C)C)C(O)(C=4SC=CC4)C=5SC=CC5 | CAS Common Chemistry |
| InChI | InChI=1/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1/t11-,12-,13+,16-,17+; | CAS Common Chemistry |
| InChI Key | InChIKey=DQHNAVOVODVIMG-FOGIBKMMNA-M | CAS Common Chemistry |
| Melting Point | 218-220 °C | CAS Common Chemistry |
| Name | Tiotropium bromide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.06 Ų | RDKit |
| LogP | -0.6502999999999985 | RDKit |
| -0.6503 | RDKit | |
| Molar Refractivity | 99.09620000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5263 | RDKit |
| Exact Mass | 471.017362284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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.
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MW = 472.43 g/mol. Edit any field — others recompute live.
