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Molecule
Palmatine
CAS: 3486-67-7 · C21H22NO4+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3486-67-7
- Molecular Formula
- C21H22NO4+
- Molecular Mass
- 352.41 g/mol
Identifiers
CAS Registry Number
3486-67-7
SMILES
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
InChI Key
QUCQEUCGKKTEBI-UHFFFAOYSA-N
InChI
InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1
Names and Synonyms
- Palmatine Synonym
- Dibenzo[a,g]quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy- Synonym
- Berbinium, 7,8,13,13a-tetradehydro-2,3,9,10-tetramethoxy- Synonym
- Palmatine Synonym
- 5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium Synonym
- Berbericinine Synonym
- O,O-Dimethyldemethyleneberberine Synonym
- Depiline Synonym
- Fibrauretin Synonym
- Huang Teng Su Synonym
- Fibrauretine Synonym
- 2,3,9,10-Tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.41 g/mol | CAS Common Chemistry |
| 352.41000000000014 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Palmatine | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC2=CC=3C4=CC(OC)=C(OC)C=C4CC[N+]3C=C2C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 | CAS Common Chemistry |
| InChI Key | InChIKey=QUCQEUCGKKTEBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187-189 °C | CAS Common Chemistry |
| Name | Palmatine | CAS Common Chemistry |
| Heavy Atom Count | 26 | 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 | 3.384800000000002 | RDKit |
| 3.3848 | RDKit | |
| 3.26 | chempirical lib | |
| Molar Refractivity | 99.49100000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 352.15433460409 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 352.41 g/mol. Edit any field — others recompute live.
