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Molecule
Jatrorrhizine Chloride
CAS: 6681-15-8 · C20H20ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6681-15-8
- Molecular Formula
- C20H20ClNO4
- Molecular Mass
- 373.84 g/mol
Identifiers
CAS Registry Number
6681-15-8
SMILES
COC1=CC2=C3C=c4ccc(OC)c(OC)c4=CN3CCC2=CC1=O.Cl
InChI Key
JKMUUZMCSNHBAX-UHFFFAOYSA-N
InChI
InChI=1S/C20H19NO4.ClH/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3;/h4-5,8-11H,6-7H2,1-3H3;1H
Names and Synonyms
- Jatrorrhizine Chloride Synonym
- Dibenzo[a,g]quinolizinium, 5,6-dihydro-3-hydroxy-2,9,10-trimethoxy-, chloride (1:1) Synonym
- Berbinium, 7,8,13,13a-tetradehydro-3-hydroxy-2,9,10-trimethoxy-, chloride Synonym
- Jatrorrhizine chloride Synonym
- Dibenzo[a,g]quinolizinium, 5,6-dihydro-3-hydroxy-2,9,10-trimethoxy-, chloride Synonym
- Neprotine chloride Synonym
- NSC 645313 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.84 g/mol | CAS Common Chemistry |
| 373.83600000000007 g/mol | RDKit | |
| 373.836 g/mol | RDKit | |
| 373.833 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].OC=1C=C2C(=CC1OC)C=3C=C4C=CC(OC)=C(OC)C4=C[N+]3CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H19NO4.ClH/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3;/h4-5,8-11H,6-7H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JKMUUZMCSNHBAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-210 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Jatrorrhizine chloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.0 Ų | RDKit |
| 47.77 Ų | chempirical lib | |
| LogP | 1.6569 | RDKit |
| Molar Refractivity | 101.50500000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 373.10808579999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 373.84 g/mol. Edit any field — others recompute live.
