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Molecule
Ipratropium Bromide
CAS: 22254-24-6 · C20H30BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22254-24-6
- Molecular Formula
- C20H30BrNO3
- Molecular Mass
- 412.37 g/mol
Identifiers
CAS Registry Number
22254-24-6
SMILES
CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.[Br-]
InChI Key
LHLMOSXCXGLMMN-WDTICOSONA-M
InChI
InChI=1/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21?;
Names and Synonyms
- Ipratropium Bromide Common Name
- 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide (1:1), (3-endo,8-syn)- Synonym
- 1αH,5αH-Tropanium, 3α-hydroxy-8-isopropyl-, bromide, (±)-tropate Synonym
- 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide, (endo,syn)-(±)- Synonym
- 8-Isopropylatropinium bromide Synonym
- 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide, (3-endo,8-syn)- Synonym
- Sch 1000 Synonym
- Atrovent Synonym
- Ipratropium bromide Synonym
- N-Isopropylatropinium bromide Synonym
- 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide, (endo,syn)- Synonym
- Sch 100 Synonym
- N-Isopropylnoratropinium bromomethylate Synonym
- Atrovent forte Synonym
- Aerovent Synonym
- Ipraxa Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.37 g/mol | CAS Common Chemistry |
| 412.368 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1CC2CCC(C1)[N+]2(C)C(C)C)C(C=3C=CC=CC3)CO | CAS Common Chemistry |
| InChI | InChI=1/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21?; | CAS Common Chemistry |
| InChI Key | InChIKey=LHLMOSXCXGLMMN-WDTICOSONA-M | CAS Common Chemistry |
| Melting Point | 231 °C | CAS Common Chemistry |
| Name | Ipratropium bromide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | -0.14189999999999792 | RDKit |
| -0.1419 | RDKit | |
| Molar Refractivity | 93.51320000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 411.14090592 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 |
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200 ppm
180
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20
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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 = 412.37 g/mol. Edit any field — others recompute live.
