Back to Search
Erythro-Glycopyrronium Bromide
CAS: 51186-83-5 | C19H28BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51186-83-5
Molecular Formula:
C19H28BrNO3
Molecular Mass:
398.34 g/mol
Names and Synonyms:
Erythro-Glycopyrronium Bromide
Pyrrolidinium, 3-[[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy]-1,1-dimethyl-, bromide (1:1), (3S)-rel-
Pyrrolidinium, 3-[(cyclopentylhydroxyphenylacetyl)oxy]-1,1-dimethyl-, bromide, (R*,S*)-(±)-
Pyrrolidinium, 3-[[(2R)-cyclopentylhydroxyphenylacetyl]oxy]-1,1-dimethyl-, bromide, (3S)-rel-
erythro-Glycopyrronium bromide
Ritropirronium bromide
erythro-3-Hydroxy-1,1-dimethylpyrrolidinium bromide α-cyclopentylmandelate
Identifiers:
SMILES:
C[N+]1(C)CC[C@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.[Br-]
InChI:
InChI=1/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/t17-,19-;/s2
Key Properties
Melting Point
175 °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=1/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/t17-,19-;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=VPNYRYCIDCJBOM-HPUDQCTANA-M | CAS Common Chemistry |
| Melting Point | 175 °C | CAS Common Chemistry |
| Name | erythro-Glycopyrronium bromide | 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 |
