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Molecule
Glycopyrrolate
CAS: 596-51-0 · C19H28BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 596-51-0
- Molecular Formula
- C19H28BrNO3
- Molecular Mass
- 398.34 g/mol
Identifiers
CAS Registry Number
596-51-0
SMILES
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-]
InChI Key
VPNYRYCIDCJBOM-UHFFFAOYSA-M
InChI
InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- Glycopyrrolate Synonym
- Pyrrolidinium, 3-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1,1-dimethyl-, bromide (1:1) Synonym
- 3-Hydroxy-1,1-dimethylpyrrolidinium bromide α-cyclopentylmandelate Synonym
- Pyrrolidinium, 3-hydroxy-1,1-dimethyl-, bromide, α-cyclopentylmandelate Synonym
- Pyrrolidinium, 3-[(cyclopentylhydroxyphenylacetyl)oxy]-1,1-dimethyl-, bromide Synonym
- AHR-504 Synonym
- 1,1-Dimethyl-3-hydroxypyrrolidinium bromide α-cyclopentylmandelate Synonym
- Glycopyrrolate Synonym
- Glycopyrronium bromide Synonym
- β-1-Methyl-3-pyrrolidyl-α-cyclopentylmandelate methobromide Synonym
- Robinul Synonym
- Glycopyrronium Synonym
- Tarodyl Synonym
- Asecryl Synonym
- Gastrodyn Synonym
- Nodapton Synonym
- Robanul Synonym
- Tarodyn Synonym
- Glycopyrrolate bromide Synonym
- Copyrrolate Synonym
- NSC 250836 Synonym
- NSC 251251 Synonym
- NSC 251252 Synonym
- NVA 237 Synonym
- Seebri Synonym
- Glycopyrrone bromide Synonym
- Qbrexza Synonym
- Cuvposa Synonym
- Sialanar Synonym
- Seebri Breezhaler Synonym
- Enurev Breezhaler Synonym
- Tovanor Breezhaler Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.34 g/mol | CAS Common Chemistry |
| 398.34100000000024 g/mol | RDKit | |
| 398.341 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1CC[N+](C)(C)C1)C(O)(C=2C=CC=CC2)C3CCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VPNYRYCIDCJBOM-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 192.5 °C | CAS Common Chemistry |
| Name | Glycopyrrolate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | -0.5396999999999981 | RDKit |
| -0.5397 | RDKit | |
| Molar Refractivity | 88.63620000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6316 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 397.125255856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 398.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H28BrNO3.
