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Molecule
(-)-Sophocarpine
CAS: 6483-15-4 · C15H22N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6483-15-4
- Molecular Formula
- C15H22N2O
- Molecular Mass
- 246.35 g/mol
Identifiers
CAS Registry Number
6483-15-4
SMILES
O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
InChI Key
AAGFPTSOPGCENQ-JLNYLFASSA-N
InChI
InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1
Names and Synonyms
- (-)-Sophocarpine Synonym
- 1H,5H,10H-Dipyrido[2,1-f:3′,2′,1′-ij][1,6]naphthyridin-10-one, 2,3,6,7,7a,8,13,13a,13b,13c-decahydro-, (7aS,13aR,13bR,13cS)- Synonym
- Sophocarpine Synonym
- Matridin-15-one, 13,14-didehydro- Synonym
- (7aS,13aR,13bR,13cS)-2,3,6,7,7a,8,13,13a,13b,13c-Decahydro-1H,5H,10H-dipyrido[2,1-f:3′,2′,1′-ij][1,6]naphthyridin-10-one Synonym
- (-)-Sophocarpine Synonym
- 13,14-Dehydromatrine Synonym
- 13,14-Didehydromatrine Synonym
- 1H,5H,10H-Dipyrido[2,1-f:3′,2′,1′-ij][1,6]naphthyridin-10-one, 2,3,6,7,7a,8,13,13a,13b,13c-decahydro-, [7aS-(7aα,13aβ,13bα,13cα)]- Synonym
- 1H,5H,10H-Dipyrido[2,1-f:3′,2′,1′-ij][1,6]naphthyridin-10-one 2,3,6,7,7a,8,13,13a,13b,13c-decahydro-, (7aS,13aR,13bR,13cS)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.35 g/mol | CAS Common Chemistry |
| 246.35399999999996 g/mol | RDKit | |
| 246.354 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CCC2N1CC3CCCN4CCCC2C43 | CAS Common Chemistry |
| InChI | InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AAGFPTSOPGCENQ-JLNYLFASSA-N | CAS Common Chemistry |
| Melting Point | 54-55 °C | CAS Common Chemistry |
| Name | (-)-Sophocarpine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.550000000000004 Ų | RDKit |
| 23.55 Ų | RDKit | |
| 23.09 Ų | chempirical lib | |
| LogP | 1.6477 | RDKit |
| Molar Refractivity | 70.06700000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 246.173213324 g/mol | RDKit |
| Boiling Point | 170-210 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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 = 246.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22N2O.
