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Molecule
Phellodendrine
CAS: 6873-13-8 · C20H24NO4+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6873-13-8
- Molecular Formula
- C20H24NO4+
- Molecular Mass
- 342.42 g/mol
Identifiers
CAS Registry Number
6873-13-8
SMILES
COc1cc2c(cc1O)C[C@H]1c3cc(O)c(OC)cc3CC[N@@+]1(C)C2
InChI Key
RBBVPNQTBKHOEQ-KKSFZXQISA-O
InChI
InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1
Names and Synonyms
- Phellodendrine Common Name
- 6H-Dibenzo[a,g]quinolizinium, 5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S,13aS)- Synonym
- 13aα-Berbinium, 2,11-dihydroxy-3,10-dimethoxy-7-methyl- Synonym
- 6H-Dibenzo[a,g]quinolizinium, 5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S-cis)- Synonym
- (7S,13aS)-5,8,13,13a-Tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-6H-dibenzo[a,g]quinolizinium Synonym
- Phellodendrine Synonym
- N-Methylcoreximine Synonym
- (-)-Phellodendrine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.42 g/mol | CAS Common Chemistry |
| 342.41500000000013 g/mol | RDKit | |
| 342.415 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phellodendrine | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C2C(=CC1OC)C[N+]3(C)CCC4=CC(OC)=C(O)C=C4C3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RBBVPNQTBKHOEQ-KKSFZXQISA-O | CAS Common Chemistry |
| Name | (-)-Phellodendrine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 2.9151000000000016 | RDKit |
| 2.9151 | RDKit | |
| Molar Refractivity | 94.22200000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 342.16998466809 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 |
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200 ppm
180
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20
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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 = 342.42 g/mol. Edit any field — others recompute live.
