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Molecule
Berberine Bisulfate
CAS: 633-66-9 · C20H19NO8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 633-66-9
- Molecular Formula
- C20H19NO8S
- Molecular Mass
- 433.44 g/mol
Identifiers
CAS Registry Number
633-66-9
SMILES
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.O=S(=O)([O-])O
InChI Key
JISRTQBQFQMSLG-UHFFFAOYSA-M
InChI
InChI=1S/C20H18NO4.H2O4S/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;1-5(2,3)4/h3-4,7-10H,5-6,11H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
Names and Synonyms
- Berberine Bisulfate Common Name
- Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-, sulfate (1:1) Synonym
- Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-, sulfate (1:1) Synonym
- Berberine sulfate Synonym
- Berberine bisulfate Synonym
- Berberine sulfate (1:1) Synonym
- Berberine hydrogen sulfate Synonym
- NSC 150444 Synonym
- Berberine hemisulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 433.44 g/mol | CAS Common Chemistry |
| 433.43800000000016 g/mol | RDKit | |
| 433.438 g/mol | RDKit | |
| 433.431 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])O.O(C=1C=CC2=CC=3C4=CC=5OCOC5C=C4CC[N+]3C=C2C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H18NO4.H2O4S/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;1-5(2,3)4/h3-4,7-10H,5-6,11H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=JISRTQBQFQMSLG-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 274-275 °C (decomp) | CAS Common Chemistry |
| Name | Berberine bisulfate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 118.23 Ų | RDKit |
| LogP | 2.1008999999999998 | RDKit |
| 2.1009 | RDKit | |
| 2.19 | chempirical lib | |
| Molar Refractivity | 104.83600000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 433.0831375679998 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 |
|---|
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 = 433.44 g/mol. Edit any field — others recompute live.
