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Molecule
Sanguinarine
CAS: 2447-54-3 · C20H14NO4+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2447-54-3
- Molecular Formula
- C20H14NO4+
- Molecular Mass
- 332.34 g/mol
Identifiers
CAS Registry Number
2447-54-3
SMILES
C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
InChI Key
INVGWHRKADIJHF-UHFFFAOYSA-N
InChI
InChI=1S/C20H14NO4/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/q+1
Names and Synonyms
- Sanguinarine Synonym
- [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13-methyl- Synonym
- Sanguinarine Synonym
- 13-Methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium Synonym
- Pseudochelerythrine Synonym
- Sanguinarin Synonym
- Sanguinarium Synonym
- Sangrovit Synonym
- UI5 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.34 g/mol | CAS Common Chemistry |
| 332.33500000000015 g/mol | RDKit | |
| 332.335 g/mol | RDKit | |
| Canonical SMILES | O1C=2C=CC3=C4C=CC=5C=C6OCOC6=CC5C4=[N+](C=C3C2OC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H14NO4/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/q+1 | CAS Common Chemistry |
| InChI Key | InChIKey=INVGWHRKADIJHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 266 °C | CAS Common Chemistry |
| Name | Sanguinarine | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | 3.4281000000000015 | RDKit |
| 3.4281 | RDKit | |
| Molar Refractivity | 92.38200000000006 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.15 | RDKit |
| Exact Mass | 332.0917343480899 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 332.34 g/mol. Edit any field — others recompute live.
