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Molecule
Erythro-Glycopyrronium Bromide
CAS: 51186-83-5 · C19H28BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51186-83-5
- Molecular Formula
- C19H28BrNO3
- Molecular Mass
- 398.34 g/mol
Identifiers
CAS Registry Number
51186-83-5
SMILES
C[N+]1(C)CC[C@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.[Br-]
InChI Key
VPNYRYCIDCJBOM-HPUDQCTANA-M
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
Names and Synonyms
- Erythro-Glycopyrronium Bromide Common Name
- Pyrrolidinium, 3-[[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy]-1,1-dimethyl-, bromide (1:1), (3S)-rel- Synonym
- Pyrrolidinium, 3-[(cyclopentylhydroxyphenylacetyl)oxy]-1,1-dimethyl-, bromide, (R*,S*)-(±)- Synonym
- Pyrrolidinium, 3-[[(2R)-cyclopentylhydroxyphenylacetyl]oxy]-1,1-dimethyl-, bromide, (3S)-rel- Synonym
- erythro-Glycopyrronium bromide Synonym
- Ritropirronium bromide Synonym
- erythro-3-Hydroxy-1,1-dimethylpyrrolidinium bromide α-cyclopentylmandelate 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=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 |
| -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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 398.34 g/mol. Edit any field — others recompute live.
