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Chelerythrine
CAS: 34316-15-9 | C21H18NO4+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34316-15-9
Molecular Formula:
C21H18NO4+
Molecular Mass:
348.38 g/mol
Names and Synonyms:
Chelerythrine
[1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-
1,2-Dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridinium
Cheleritrine
Toddalin
Toddaline
Broussonpapyrine
Chelerythrine
Identifiers:
SMILES:
COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC
InChI:
InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
Key Properties
Melting Point
199 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.38 g/mol | CAS Common Chemistry |
| 348.37800000000016 g/mol | RDKit | |
| 348.1230344760899 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chelerythrine | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC2=C3C=CC=4C=C5OCOC5=CC4C3=[N+](C=C2C1OC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1 | CAS Common Chemistry |
| InChI Key | InChIKey=LLEJIEBFSOEYIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Chelerythrine | 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 | 4 | RDKit |
| Topological Polar Surface Area | 40.8 Ų | RDKit |
| LogP | 3.7166000000000032 | RDKit |
| Molar Refractivity | 99.36300000000006 | RDKit |
