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Molecule
Benzo[G]-1,3-Benzodioxolo[5,6-A]Quinolizinium, 5,6-Dihydro-9-Hydroxy-10-Methoxy-, Chloride (1:1)
CAS: 15401-69-1 · C19H16ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15401-69-1
- Molecular Formula
- C19H16ClNO4
- Molecular Mass
- 357.79 g/mol
Identifiers
CAS Registry Number
15401-69-1
SMILES
COc1ccc2cc3n(cc-2c1=O)CCc1cc2c(cc1-3)OCO2.Cl
InChI Key
GYFSYEVKFOOLFZ-UHFFFAOYSA-N
InChI
InChI=1S/C19H15NO4.ClH/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21;/h2-3,6-9H,4-5,10H2,1H3;1H
Names and Synonyms
- Benzo[G]-1,3-Benzodioxolo[5,6-A]Quinolizinium, 5,6-Dihydro-9-Hydroxy-10-Methoxy-, Chloride (1:1) Synonym
- Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-, chloride (1:1) Synonym
- Berbinium, 7,8,13,13a-tetradehydro-9-hydroxy-10-methoxy-2,3-(methylenedioxy)-, chloride Synonym
- Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-, chloride Synonym
- Berberrubine chloride Synonym
- 9-Berberoline chloride Synonym
- 9-Demethoxy-9-hydroxyberberinium chloride Synonym
- Beroline chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.79 g/mol | CAS Common Chemistry |
| 357.79300000000006 g/mol | RDKit | |
| 357.793 g/mol | RDKit | |
| Canonical SMILES | [Cl-].OC1=C(OC)C=CC2=CC=3C4=CC=5OCOC5C=C4CC[N+]3C=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C19H15NO4.ClH/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21;/h2-3,6-9H,4-5,10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=GYFSYEVKFOOLFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C (decomp) @ Solvent: Ethanol, Diethyl ether | CAS Common Chemistry |
| Name | Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-, chloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 3.3353000000000024 | RDKit |
| 3.3353 | RDKit | |
| Molar Refractivity | 96.38700000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 357.07678567199997 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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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 = 357.79 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H16ClNO4.
