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Molecule
Magnoflorine, Chloride
CAS: 6681-18-1 · C20H24ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6681-18-1
- Molecular Formula
- C20H24ClNO4
- Molecular Mass
- 377.87 g/mol
Identifiers
CAS Registry Number
6681-18-1
SMILES
COc1cc2c3c(c1[O-])-c1c(ccc(OC)c1O)C[C@@H]3[N+](C)(C)CC2.Cl
InChI Key
STVJLBTYWBXDBP-ZOWNYOTGSA-N
InChI
InChI=1S/C20H23NO4.ClH/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);1H/t13-;/m0./s1
Names and Synonyms
- Magnoflorine, Chloride Synonym
- 4H-Dibenzo[de,g]quinolinium, 5,6,6a,7-tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, chloride (1:1), (6aS)- Synonym
- 6aα-Aporphinium, 1,11-dihydroxy-2,10-dimethoxy-6-methyl-, chloride Synonym
- 4H-Dibenzo[de,g]quinolinium, 5,6,6a,7-tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, chloride, (S)- Synonym
- Magnoflorine, chloride Synonym
- 4H-Dibenzo[de,g]quinolinium, 5,6,6a,7-tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, chloride, (6aS)- Synonym
- Corytuberine methochloride Synonym
- Escholine chloride Synonym
- Thalictrine chloride Synonym
- NSC 150443 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 377.87 g/mol | CAS Common Chemistry |
| 377.8680000000001 g/mol | RDKit | |
| 377.868 g/mol | RDKit | |
| 377.865 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].OC=1C(OC)=CC=C2C1C=3C(O)=C(OC)C=C4C3C(C2)[N+](C)(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H23NO4.ClH/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);1H/t13-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=STVJLBTYWBXDBP-ZOWNYOTGSA-N | CAS Common Chemistry |
| Melting Point | 236-237 °C | CAS Common Chemistry |
| Name | Magnoflorine, chloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.75 Ų | RDKit |
| 59.92 Ų | chempirical lib | |
| LogP | 2.801500000000001 | RDKit |
| 2.8015 | RDKit | |
| Molar Refractivity | 100.46520000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 377.139385928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
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| 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 = 377.87 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H24ClNO4.
