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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
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)
7,14-Methano-2H,6H-dipyrido[1,2-a:1′,2′-e][1,5]diazocine, dodecahydro-, (7S,7aR,14S,14aS)-, sulfate (1:1)
Sparteine, sulfate (1:1)
7,14-Methano-2H,6H-dipyrido[1,2-a:1′,2′-e][1,5]diazocine, dodecahydro-, [7S-(7α,7aα,14α,14aβ)]-, sulfate (1:1)
Sparteine sulfate
Sparm
Sparteal
Tocosimplex
Spartepur
Spartin
Spartocin
Spatym
Spal
Spareng
NSC 143087
NSC 26253
NSC 402663
(-)-Sparteine sulfate
Identifiers:
SMILES:
C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1.O=S(=O)(O)O
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
Key Properties
Melting Point
149 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.47 g/mol | CAS Common Chemistry |
| 332.46599999999995 g/mol | RDKit | |
| 332.1769783759999 g/mol | RDKit | |
| 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 |
| LogP | 1.6923000000000004 | RDKit |
| Molar Refractivity | 84.19840000000006 | RDKit |
