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Molecule
Protopine
CAS: 130-86-9 · C20H19NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130-86-9
- Molecular Formula
- C20H19NO5
- Molecular Mass
- 353.37 g/mol
Identifiers
CAS Registry Number
130-86-9
SMILES
CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3
InChI Key
GPTFURBXHJWNHR-UHFFFAOYSA-N
InChI
InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3
Names and Synonyms
- Protopine Common Name
- Bis[1,3]benzodioxolo[4,5-c:5′,6′-g]azecin-13(5H)-one, 4,6,7,14-tetrahydro-5-methyl- Synonym
- Protopine Synonym
- 7,13a-Secoberbin-13a-one, 7-methyl-2,3:9,10-bis(methylenedioxy)- Synonym
- 4,6,7,14-Tetrahydro-5-methylbis[1,3]benzodioxolo[4,5-c:5′,6′-g]azecin-13(5H)-one Synonym
- Biflorine Synonym
- Fumarine Synonym
- Macleyine Synonym
- Corydinine Synonym
- Protopin Synonym
- Fumarin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.37 g/mol | CAS Common Chemistry |
| 353.37400000000014 g/mol | RDKit | |
| 353.374 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.399 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Protopine | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=CC=3OCOC3C=C2CCN(C)CC4=C5OCOC5=CC=C4C1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GPTFURBXHJWNHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208 °C | CAS Common Chemistry |
| Name | Protopine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.230000000000004 Ų | RDKit |
| 57.23 Ų | RDKit | |
| 57.0 Ų | chempirical lib | |
| LogP | 2.5573000000000006 | RDKit |
| 2.5573 | RDKit | |
| 2.57 | chempirical lib | |
| Molar Refractivity | 93.20250000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 353.1263227079999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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| 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 = 353.37 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
