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Molecule
Magnoflorine
CAS: 2141-09-5 · C20H24NO4+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2141-09-5
- Molecular Formula
- C20H24NO4+
- Molecular Mass
- 342.42 g/mol
Identifiers
CAS Registry Number
2141-09-5
SMILES
COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3
InChI Key
YLRXAIKMLINXQY-ZDUSSCGKSA-O
InChI
InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1
Names and Synonyms
- Magnoflorine Synonym
- 4H-Dibenzo[de,g]quinolinium, 5,6,6a,7-tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, (6aS)- Synonym
- 6aα-Aporphinium, 1,11-dihydroxy-2,10-dimethoxy-6-methyl- Synonym
- 4H-Dibenzo[de,g]quinolinium, 5,6,6a,7-tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, (S)- Synonym
- (6aS)-5,6,6a,7-Tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-4H-dibenzo[de,g]quinolinium Synonym
- Magnoflorine Synonym
- Thalictrine Synonym
- Escholine Synonym
- Thalictrin Synonym
- Escholin Synonym
- (+)-Magnoflorine Synonym
- α-Magnoflorine Synonym
- (6AS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-1,11-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.42 g/mol | CAS Common Chemistry |
| 342.41500000000013 g/mol | RDKit | |
| 342.415 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Magnoflorine | CAS Common Chemistry |
| Canonical SMILES | OC=1C(OC)=CC=C2C1C=3C(O)=C(OC)C=C4C3C(C2)[N+](C)(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YLRXAIKMLINXQY-ZDUSSCGKSA-O | CAS Common Chemistry |
| Melting Point | 208 °C | CAS Common Chemistry |
| Name | (+)-Magnoflorine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 3.011700000000001 | RDKit |
| 3.0117 | RDKit | |
| Molar Refractivity | 95.43600000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 342.16998466809 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 342.42 g/mol. Edit any field — others recompute live.
