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Molecule
Sanguinarine Hydrochloride
CAS: 5578-73-4 · C20H14ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5578-73-4
- Molecular Formula
- C20H14ClNO4
- Molecular Mass
- 367.79 g/mol
Identifiers
CAS Registry Number
5578-73-4
SMILES
C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-]
InChI Key
GIZKAXHWLRYMLE-UHFFFAOYSA-M
InChI
InChI=1S/C20H14NO4.ClH/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;/h2-8H,9-10H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Sanguinarine Hydrochloride Synonym
- [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13-methyl-, chloride (1:1) Synonym
- Sanguinarine, chloride Synonym
- [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13-methyl-, chloride Synonym
- Sanguinarine hydrochloride Synonym
- 13-Methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium chloride Synonym
- Sanguinarium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.79 g/mol | CAS Common Chemistry |
| 367.7880000000001 g/mol | RDKit | |
| 367.788 g/mol | RDKit | |
| 367.785 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O1C=2C=CC3=C4C=CC=5C=C6OCOC6=CC5C4=[N+](C=C3C2OC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H14NO4.ClH/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;/h2-8H,9-10H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GIZKAXHWLRYMLE-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 287-289 °C | CAS Common Chemistry |
| Name | Sanguinarine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 40.8 Ų | RDKit |
| LogP | 0.4320999999999995 | RDKit |
| 0.4321 | RDKit | |
| Molar Refractivity | 92.38200000000006 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.15 | RDKit |
| Exact Mass | 367.0611356079999 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 |
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200 ppm
180
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40
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 = 367.79 g/mol. Edit any field — others recompute live.
