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Molecule
Ipratropium Bromide Monohydrate
CAS: 66985-17-9 · C20H32BrNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66985-17-9
- Molecular Formula
- C20H32BrNO4
- Molecular Mass
- 430.38 g/mol
Identifiers
CAS Registry Number
66985-17-9
SMILES
CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O.[Br-]
InChI Key
KEWHKYJURDBRMN-XSAPEOHZNA-M
InChI
InChI=1/C20H30NO3.BrH.H2O/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;1H2/q+1;;/p-1/t16-,17+,18+,19?,21?;;
Names and Synonyms
- Ipratropium Bromide Monohydrate Synonym
- 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide, hydrate (1:1:1), (3-endo,8-syn)- Synonym
- 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide, monohydrate, (endo,syn)-(±)- Synonym
- 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide, monohydrate, (3-endo,8-syn)- Synonym
- 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide, monohydrate, (endo,syn)- Synonym
- Ipratropium bromide monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.38 g/mol | CAS Common Chemistry |
| 430.38300000000004 g/mol | RDKit | |
| 430.383 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1CC2CCC(C1)[N+]2(C)C(C)C)C(C=3C=CC=CC3)CO.O | CAS Common Chemistry |
| InChI | InChI=1/C20H30NO3.BrH.H2O/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;1H2/q+1;;/p-1/t16-,17+,18+,19?,21?;; | CAS Common Chemistry |
| InChI Key | InChIKey=KEWHKYJURDBRMN-XSAPEOHZNA-M | CAS Common Chemistry |
| Name | Ipratropium bromide monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.03 Ų | RDKit |
| LogP | -0.9665999999999972 | RDKit |
| -0.9666 | RDKit | |
| Molar Refractivity | 97.12700000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 429.15147060399994 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 |
|---|
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 = 430.38 g/mol. Edit any field — others recompute live.
