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Molecule
7,14-Methano-2H,6H-Dipyrido[1,2-A:1′,2′-E][1,5]Diazocine, Dodecahydro-, (7S,7Ar,14S,14As)-, Sulfate (1:1)
CAS: 299-39-8 · C15H28N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 299-39-8
- Molecular Formula
- C15H28N2O4S
- Molecular Mass
- 332.47 g/mol
Identifiers
CAS Registry Number
299-39-8
SMILES
C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1.O=S(=O)(O)O
InChI Key
FCEHFCFHANDXMB-UMEYXWOPSA-N
InChI
InChI=1S/C15H26N2.H2O4S/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-5(2,3)4/h12-15H,1-11H2;(H2,1,2,3,4)/t12-,13-,14-,15+;/m0./s1
Names and Synonyms
- 7,14-Methano-2H,6H-Dipyrido[1,2-A:1′,2′-E][1,5]Diazocine, Dodecahydro-, (7S,7Ar,14S,14As)-, Sulfate (1:1) Synonym
- 7,14-Methano-2H,6H-dipyrido[1,2-a:1′,2′-e][1,5]diazocine, dodecahydro-, (7S,7aR,14S,14aS)-, sulfate (1:1) Synonym
- Sparteine, sulfate (1:1) Synonym
- 7,14-Methano-2H,6H-dipyrido[1,2-a:1′,2′-e][1,5]diazocine, dodecahydro-, [7S-(7α,7aα,14α,14aβ)]-, sulfate (1:1) Synonym
- Sparteine sulfate Synonym
- Sparm Synonym
- Sparteal Synonym
- Tocosimplex Synonym
- Spartepur Synonym
- Spartin Synonym
- Spartocin Synonym
- Spatym Synonym
- Spal Synonym
- Spareng Synonym
- NSC 143087 Synonym
- NSC 26253 Synonym
- NSC 402663 Synonym
- (-)-Sparteine sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.47 g/mol | CAS Common Chemistry |
| 332.46599999999995 g/mol | RDKit | |
| 332.466 g/mol | RDKit | |
| 332.459 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.N12CCCCC1C3CN4CCCCC4C(C2)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H26N2.H2O4S/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-5(2,3)4/h12-15H,1-11H2;(H2,1,2,3,4)/t12-,13-,14-,15+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FCEHFCFHANDXMB-UMEYXWOPSA-N | CAS Common Chemistry |
| Melting Point | 149 °C | CAS Common Chemistry |
| Name | 7,14-Methano-2H,6H-dipyrido[1,2-a:1′,2′-e][1,5]diazocine, dodecahydro-, (7S,7aR,14S,14aS)-, sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.08000000000001 Ų | RDKit |
| 81.08 Ų | RDKit | |
| LogP | 1.6923000000000004 | RDKit |
| 1.6923 | RDKit | |
| Molar Refractivity | 84.19840000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 332.1769783759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 332.47 g/mol. Edit any field — others recompute live.
