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Molecule
Columbamine
CAS: 3621-36-1 · C20H20NO4+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3621-36-1
- Molecular Formula
- C20H20NO4+
- Molecular Mass
- 338.38 g/mol
Identifiers
CAS Registry Number
3621-36-1
SMILES
COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
InChI Key
YYFOFDHQVIODOQ-UHFFFAOYSA-O
InChI
InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1
Names and Synonyms
- Columbamine Common Name
- Dibenzo[a,g]quinolizinium, 5,6-dihydro-2-hydroxy-3,9,10-trimethoxy- Synonym
- Berbinium, 7,8,13,13a-tetradehydro-2-hydroxy-3,9,10-trimethoxy- Synonym
- Columbamine Synonym
- 5,6-Dihydro-2-hydroxy-3,9,10-trimethoxydibenzo[a,g]quinolizinium Synonym
- Columbamin Synonym
- Dehydroisocorypalmine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.38 g/mol | CAS Common Chemistry |
| 338.38300000000015 g/mol | RDKit | |
| 338.383 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Columbamine | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C2C=3C=C4C=CC(OC)=C(OC)C4=C[N+]3CCC2=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 | CAS Common Chemistry |
| InChI Key | InChIKey=YYFOFDHQVIODOQ-UHFFFAOYSA-O | CAS Common Chemistry |
| Melting Point | 280-282 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Columbamine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 51.800000000000004 Ų | RDKit |
| 51.8 Ų | RDKit | |
| LogP | 3.0818000000000003 | RDKit |
| 3.0818 | RDKit | |
| 2.87 | chempirical lib | |
| Molar Refractivity | 94.60380000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 338.13868454009 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.
External Resources
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MW = 338.38 g/mol. Edit any field — others recompute live.
