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Molecule
Aloperine
CAS: 56293-29-9 · C15H24N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56293-29-9
- Molecular Formula
- C15H24N2
- Molecular Mass
- 232.37 g/mol
Identifiers
CAS Registry Number
56293-29-9
SMILES
C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2
InChI Key
SKOLRLSBMUGVOY-GBJTYRQASA-N
InChI
InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12-,13+,14+,15+/m0/s1
Names and Synonyms
- Aloperine Synonym
- 6,13-Methano-2H-dipyrido[1,2-a:3′,2′-e]azocine, 1,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-, (6R,6aR,13R,13aS)- Synonym
- Aloperine Synonym
- Ormosanine, 16,17-didehydro-9-de-2-piperidinyl-, (7α,9α)- Synonym
- 6,13-Methano-2H-dipyrido[1,2-a:3′,2′-e]azocine, ormosanine deriv. Synonym
- (6R,6aR,13R,13aS)-1,3,4,6,6a,7,8,9,10,12,13,13a-Dodecahydro-6,13-methano-2H-dipyrido[1,2-a:3′,2′-e]azocine Synonym
- 6,13-Methano-2H-dipyrido[1,2-a:3′,2′-e]azocine, 1,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-, [6R-(6α,6aβ,13α,13aα)]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.37 g/mol | CAS Common Chemistry |
| 232.37099999999995 g/mol | RDKit | |
| 232.371 g/mol | RDKit | |
| Canonical SMILES | C1=C2CCCNC2C3CN4CCCCC4C1C3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12-,13+,14+,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SKOLRLSBMUGVOY-GBJTYRQASA-N | CAS Common Chemistry |
| Melting Point | 73-75 °C | CAS Common Chemistry |
| Name | Aloperine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 2.1690000000000005 | RDKit |
| 2.169 | RDKit | |
| Molar Refractivity | 69.91670000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 232.19394876799998 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 |
|---|
200 ppm
180
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20
0 ppm
| 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 = 232.37 g/mol. Edit any field — others recompute live.
