Back to Search
Magnoflorine, Chloride
CAS: 6681-18-1 | C20H24ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6681-18-1
Molecular Formula:
C20H24ClNO4
Molecular Mass:
377.87 g/mol
Names and Synonyms:
Magnoflorine, Chloride
4H-Dibenzo[de,g]quinolinium, 5,6,6a,7-tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, chloride (1:1), (6aS)-
6aα-Aporphinium, 1,11-dihydroxy-2,10-dimethoxy-6-methyl-, chloride
4H-Dibenzo[de,g]quinolinium, 5,6,6a,7-tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, chloride, (S)-
Magnoflorine, chloride
4H-Dibenzo[de,g]quinolinium, 5,6,6a,7-tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, chloride, (6aS)-
Corytuberine methochloride
Escholine chloride
Thalictrine chloride
NSC 150443
Identifiers:
SMILES:
COc1cc2c3c(c1[O-])-c1c(ccc(OC)c1O)C[C@@H]3[N+](C)(C)CC2.Cl
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
Key Properties
Melting Point
236-237 °C
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
4
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 | 377.87 g/mol | CAS Common Chemistry |
| 377.8680000000001 g/mol | RDKit | |
| 377.139385928 g/mol | RDKit | |
| 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 |
| LogP | 2.801500000000001 | RDKit |
| Molar Refractivity | 100.46520000000004 | RDKit |
