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Molecule
Dehydrocorydaline
CAS: 30045-16-0 · C22H24NO4+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30045-16-0
- Molecular Formula
- C22H24NO4+
- Molecular Mass
- 366.44 g/mol
Identifiers
CAS Registry Number
30045-16-0
SMILES
COc1cc2c(cc1OC)-c1c(C)c3ccc(OC)c(OC)c3c[n+]1CC2
InChI Key
RFKQJTRWODZPHF-UHFFFAOYSA-N
InChI
InChI=1S/C22H24NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-12H,8-9H2,1-5H3/q+1
Names and Synonyms
- Dehydrocorydaline Synonym
- Dibenzo[a,g]quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-13-methyl- Synonym
- Berbinium, 7,8,13,13a-tetradehydro-2,3,9,10-tetramethoxy-13-methyl- Synonym
- Corydaline, dehydro- Synonym
- 5,6-Dihydro-2,3,9,10-tetramethoxy-13-methyldibenzo[a,g]quinolizinium Synonym
- Dehydrocorydaline Synonym
- 13-Methylpalmatine Synonym
- 2,3,9,10-Tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.44 g/mol | CAS Common Chemistry |
| 366.4370000000001 g/mol | RDKit | |
| 366.437 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=CC=2C(=C[N+]3=C(C4=CC(OC)=C(OC)C=C4CC3)C2C)C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H24NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-12H,8-9H2,1-5H3/q+1 | CAS Common Chemistry |
| InChI Key | InChIKey=RFKQJTRWODZPHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-173 °C @ Solvent: Ethanol, 95% | CAS Common Chemistry |
| Name | Dehydrocorydaline | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 40.800000000000004 Ų | RDKit |
| 40.8 Ų | RDKit | |
| LogP | 3.693220000000002 | RDKit |
| 3.6932 | RDKit | |
| 3.65 | chempirical lib | |
| Molar Refractivity | 104.22800000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 366.16998466809 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 |
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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 = 366.44 g/mol. Edit any field — others recompute live.
