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Molecule
6H-Dibenzo[A,G]Quinolizine, 5,8,13,13A-Tetrahydro-2,3,9,10-Tetramethoxy-, Hydrochloride (1:1)
CAS: 6024-85-7 · C21H26ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6024-85-7
- Molecular Formula
- C21H26ClNO4
- Molecular Mass
- 391.90 g/mol
Identifiers
CAS Registry Number
6024-85-7
SMILES
COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2.Cl
InChI Key
MGSZZQQRTPWMEI-UHFFFAOYSA-N
InChI
InChI=1S/C21H25NO4.ClH/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;/h5-6,10-11,17H,7-9,12H2,1-4H3;1H
Names and Synonyms
- 6H-Dibenzo[A,G]Quinolizine, 5,8,13,13A-Tetrahydro-2,3,9,10-Tetramethoxy-, Hydrochloride (1:1) Synonym
- 6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, hydrochloride (1:1) Synonym
- Berbine, 2,3,9,10-tetramethoxy-, hydrochloride, (±)- Synonym
- 6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, hydrochloride, (±)- Synonym
- 6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, hydrochloride Synonym
- dl-Tetrahydropalmatine hydrochloride Synonym
- Tetrahydropalmatine hydrochloride Synonym
- (±)-Tetrahydropalmatine hydrochloride Synonym
- NSC 132057 Synonym
- NSC 209411 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 391.90 g/mol | CAS Common Chemistry |
| 391.89500000000015 g/mol | RDKit | |
| 391.895 g/mol | RDKit | |
| 391.892 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C=1C=C2C(=CC1OC)C3N(CC4=C(OC)C(OC)=CC=C4C3)CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H25NO4.ClH/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;/h5-6,10-11,17H,7-9,12H2,1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MGSZZQQRTPWMEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222-223 °C (decomp) | CAS Common Chemistry |
| Name | 6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.160000000000004 Ų | RDKit |
| 40.16 Ų | RDKit | |
| 39.93 Ų | chempirical lib | |
| LogP | 3.7983000000000033 | RDKit |
| 3.7983 | RDKit | |
| Molar Refractivity | 106.89900000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 391.155035992 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 |
|---|
200 ppm
180
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40
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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 = 391.90 g/mol. Edit any field — others recompute live.
