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Molecule
Pinaverium Bromide
CAS: 53251-94-8 · C26H41Br2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53251-94-8
- Molecular Formula
- C26H41Br2NO4
- Molecular Mass
- 591.43 g/mol
Identifiers
CAS Registry Number
53251-94-8
SMILES
COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC.[Br-]
InChI Key
IKGXLCMLVINENI-UHFFFAOYSA-M
InChI
InChI=1S/C26H41BrNO4.BrH/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27;/h15,17,19,21-22H,5-14,16,18H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Pinaverium Bromide Synonym
- Morpholinium, 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethoxy]ethyl]-, bromide (1:1) Synonym
- Morpholinium, 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethoxy]ethyl]-, bromide Synonym
- Pinaverium bromide Synonym
- Dicetel Synonym
- LAT 1717 Synonym
- L-Pinaverium bromide Synonym
- Eldicet Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 591.43 g/mol | CAS Common Chemistry |
| 591.4250000000004 g/mol | RDKit | |
| 591.425 g/mol | RDKit | |
| Canonical SMILES | [Br-].BrC=1C=C(OC)C(OC)=CC1C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C26H41BrNO4.BrH/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27;/h15,17,19,21-22H,5-14,16,18H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=IKGXLCMLVINENI-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 181 °C | CAS Common Chemistry |
| Name | Pinaverium bromide | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.92 Ų | RDKit |
| LogP | 2.2963000000000013 | RDKit |
| 2.2963 | RDKit | |
| Molar Refractivity | 130.16840000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 589.1402329919999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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 = 591.43 g/mol. Edit any field — others recompute live.
