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Molecule
Epiberberine
CAS: 6873-09-2 · C20H18NO4+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6873-09-2
- Molecular Formula
- C20H18NO4+
- Molecular Mass
- 336.37 g/mol
Identifiers
CAS Registry Number
6873-09-2
SMILES
COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChI Key
FPJQGFLUORYYPE-UHFFFAOYSA-N
InChI
InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
Names and Synonyms
- Epiberberine Common Name
- Benzo[a]-1,3-benzodioxolo[4,5-g]quinolizinium, 11,12-dihydro-8,9-dimethoxy- Synonym
- Berbinium, 7,8,13,13a-tetradehydro-2,3-dimethoxy-9,10-(methylenedioxy)- Synonym
- 11,12-Dihydro-8,9-dimethoxybenzo[a]-1,3-benzodioxolo[4,5-g]quinolizinium Synonym
- Epiberberine Synonym
- Dehydrosinactine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.37 g/mol | CAS Common Chemistry |
| 336.36700000000013 g/mol | RDKit | |
| 336.367 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=C2C=3C=C4C=CC=5OCOC5C4=C[N+]3CCC2=CC1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 | CAS Common Chemistry |
| InChI Key | InChIKey=FPJQGFLUORYYPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C | CAS Common Chemistry |
| Name | Epiberberine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 40.8 Ų | RDKit |
| LogP | 3.096300000000001 | RDKit |
| 3.0963 | RDKit | |
| Molar Refractivity | 92.51000000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 336.1230344760899 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 336.37 g/mol. Edit any field — others recompute live.
