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Molecule
Berberine
CAS: 2086-83-1 · C20H18NO4+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2086-83-1
- Molecular Formula
- C20H18NO4+
- Molecular Mass
- 336.37 g/mol
Identifiers
CAS Registry Number
2086-83-1
SMILES
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChI Key
YBHILYKTIRIUTE-UHFFFAOYSA-N
InChI
InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
Names and Synonyms
- Berberine Synonym
- Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy- Synonym
- Umbellatine Synonym
- Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)- Synonym
- 5,6-Dihydro-9,10-dimethoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium Synonym
- Berberine Synonym
- Berbericine Synonym
- Berberin Synonym
- Umbellatin Synonym
- Thalsine Synonym
- Majarine Synonym
- Berberone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.37 g/mol | CAS Common Chemistry |
| 336.3670000000001 g/mol | RDKit | |
| 336.367 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Berberine | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC2=CC=3C4=CC=5OCOC5C=C4CC[N+]3C=C2C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 | CAS Common Chemistry |
| InChI Key | InChIKey=YBHILYKTIRIUTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | Berberine | 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 | 92.51000000000005 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
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
