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Molecule
Coptisine Hydrochloride
CAS: 6020-18-4 · C19H14ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6020-18-4
- Molecular Formula
- C19H14ClNO4
- Molecular Mass
- 355.78 g/mol
Identifiers
CAS Registry Number
6020-18-4
SMILES
[Cl-].c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChI Key
LUXPUVKJHVUJAV-UHFFFAOYSA-M
InChI
InChI=1S/C19H14NO4.ClH/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14;/h1-2,5-8H,3-4,9-10H2;1H/q+1;/p-1
Names and Synonyms
- Coptisine Hydrochloride Synonym
- Bis[1,3]benzodioxolo[5,6-a:4′,5′-g]quinolizinium, 6,7-dihydro-, chloride (1:1) Synonym
- Bis[1,3]benzodioxolo[5,6-a:4′,5′-g]quinolizinium, 6,7-dihydro-, chloride Synonym
- Berbinium, 7,8,13,13a-tetradehydro-2,3:9,10-bis(methylenedioxy)-, chloride Synonym
- Coptisine chloride Synonym
- Coptisine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 355.78 g/mol | CAS Common Chemistry |
| 355.77700000000016 g/mol | RDKit | |
| 355.777 g/mol | RDKit | |
| 355.774 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O1C=2C=CC3=CC=4C5=CC=6OCOC6C=C5CC[N+]4C=C3C2OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H14NO4.ClH/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14;/h1-2,5-8H,3-4,9-10H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=LUXPUVKJHVUJAV-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 218 °C | CAS Common Chemistry |
| Name | Coptisine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 40.8 Ų | RDKit |
| LogP | -0.18820000000000014 | RDKit |
| -0.1882 | RDKit | |
| Molar Refractivity | 85.52900000000005 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 355.061135608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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 = 355.78 g/mol. Edit any field — others recompute live.
