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Molecule
Berberine Hydrochloride
CAS: 633-65-8 · C20H18ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 633-65-8
- Molecular Formula
- C20H18ClNO4
- Molecular Mass
- 371.82 g/mol
Identifiers
CAS Registry Number
633-65-8
SMILES
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChI Key
VKJGBAJNNALVAV-UHFFFAOYSA-M
InChI
InChI=1S/C20H18NO4.ClH/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;1H/q+1;/p-1
Names and Synonyms
- Berberine Hydrochloride Common Name
- Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-, chloride (1:1) Synonym
- Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-, chloride Synonym
- Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-, chloride Synonym
- Berberine, chloride Synonym
- Berberine hydrochloride Synonym
- Berberinium chloride Synonym
- NSC 646666 Synonym
- NSC 163088 Synonym
- Berberine IR Synonym
- 16,17-Dimethoxy-5,7-dioxa-13λ5-azapentacyclo[11.8.0.0[2,10].0[4,8].0[15,20]]henicosa-1(21),2(10),3,8,13,15(20),16,18-octaen-13-ylium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.82 g/mol | CAS Common Chemistry |
| 371.82000000000005 g/mol | RDKit | |
| 371.817 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O(C=1C=CC2=CC=3C4=CC=5OCOC5C=C4CC[N+]3C=C2C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H18NO4.ClH/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;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VKJGBAJNNALVAV-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 214 °C | CAS Common Chemistry |
| Name | Berberine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | 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 | 0.10029999999999983 | RDKit |
| 0.1003 | RDKit | |
| Molar Refractivity | 92.51000000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 371.0924357359999 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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140
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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 = 371.82 g/mol. Edit any field — others recompute live.
