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Glycopyrrolate
CAS: 596-51-0 | C19H28BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
596-51-0
Molecular Formula:
C19H28BrNO3
Molecular Mass:
398.34 g/mol
Names and Synonyms:
Glycopyrrolate
Pyrrolidinium, 3-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1,1-dimethyl-, bromide (1:1)
3-Hydroxy-1,1-dimethylpyrrolidinium bromide α-cyclopentylmandelate
Pyrrolidinium, 3-hydroxy-1,1-dimethyl-, bromide, α-cyclopentylmandelate
Pyrrolidinium, 3-[(cyclopentylhydroxyphenylacetyl)oxy]-1,1-dimethyl-, bromide
AHR-504
1,1-Dimethyl-3-hydroxypyrrolidinium bromide α-cyclopentylmandelate
Glycopyrrolate
Glycopyrronium bromide
β-1-Methyl-3-pyrrolidyl-α-cyclopentylmandelate methobromide
Robinul
Glycopyrronium
Tarodyl
Asecryl
Gastrodyn
Nodapton
Robanul
Tarodyn
Glycopyrrolate bromide
Copyrrolate
NSC 250836
NSC 251251
NSC 251252
NVA 237
Seebri
Glycopyrrone bromide
Qbrexza
Cuvposa
Sialanar
Seebri Breezhaler
Enurev Breezhaler
Tovanor Breezhaler
Identifiers:
SMILES:
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-]
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
Key Properties
Melting Point
192.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.34 g/mol | CAS Common Chemistry |
| 398.34100000000024 g/mol | RDKit | |
| 397.125255856 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 |
| Molar Refractivity | 88.63620000000006 | RDKit |
