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Molecule
Chelerythrine, Chloride
CAS: 3895-92-9 · C21H18ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3895-92-9
- Molecular Formula
- C21H18ClNO4
- Molecular Mass
- 383.83 g/mol
Identifiers
CAS Registry Number
3895-92-9
SMILES
COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.[Cl-]
InChI Key
WEEFNMFMNMASJY-UHFFFAOYSA-M
InChI
InChI=1S/C21H18NO4.ClH/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;1H/q+1;/p-1
Names and Synonyms
- Chelerythrine, Chloride Synonym
- [1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-, chloride (1:1) Synonym
- Chelerythrine, chloride Synonym
- [1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-, chloride Synonym
- Chelerythrinium chloride Synonym
- NSC 646662 Synonym
- Broussonpapyrine chloride Synonym
- Chelerythrine chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 383.83 g/mol | CAS Common Chemistry |
| 383.83100000000013 g/mol | RDKit | |
| 383.831 g/mol | RDKit | |
| 385.844 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O(C=1C=CC2=C3C=CC=4C=C5OCOC5=CC4C3=[N+](C=C2C1OC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H18NO4.ClH/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;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=WEEFNMFMNMASJY-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 205-206 °C | CAS Common Chemistry |
| Name | Chelerythrine, chloride | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 0.7206000000000004 | RDKit |
| 0.7206 | RDKit | |
| Molar Refractivity | 99.36300000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| Exact Mass | 383.0924357359999 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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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 = 383.83 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H18ClNO4.
