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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
Names and Synonyms:
Dehydrocorydaline
Dibenzo[a,g]quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-13-methyl-
Berbinium, 7,8,13,13a-tetradehydro-2,3,9,10-tetramethoxy-13-methyl-
Corydaline, dehydro-
5,6-Dihydro-2,3,9,10-tetramethoxy-13-methyldibenzo[a,g]quinolizinium
Dehydrocorydaline
13-Methylpalmatine
2,3,9,10-Tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
Identifiers:
SMILES:
COc1cc2c(cc1OC)-c1c(C)c3ccc(OC)c(OC)c3c[n+]1CC2
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
Key Properties
Melting Point
170-173 °C @ Solvent: Ethanol, 95%
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
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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 | 366.44 g/mol | CAS Common Chemistry |
| 366.4370000000001 g/mol | RDKit | |
| 366.16998466809 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 |
| LogP | 3.693220000000002 | RDKit |
| Molar Refractivity | 104.22800000000007 | RDKit |
