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Molecule
(S)-3-Aminoquinuclidine Dihydrochloride
CAS: 119904-90-4 · C7H16Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119904-90-4
- Molecular Formula
- C7H16Cl2N2
- Molecular Mass
- 199.13 g/mol
Identifiers
CAS Registry Number
119904-90-4
SMILES
Cl.Cl.N[C@@H]1CN2CCC1CC2
InChI Key
STZHBULOYDCZET-XCUBXKJBSA-N
InChI
InChI=1S/C7H14N2.2ClH/c8-7-5-9-3-1-6(7)2-4-9;;/h6-7H,1-5,8H2;2*1H/t7-;;/m1../s1
Names and Synonyms
- (S)-3-Aminoquinuclidine Dihydrochloride Common Name
- 1-Azabicyclo[2.2.2]octan-3-amine, hydrochloride (1:2), (3S)- Synonym
- 1-Azabicyclo[2.2.2]octan-3-amine, dihydrochloride, (S)- Synonym
- 1-Azabicyclo[2.2.2]octan-3-amine, dihydrochloride, (3S)- Synonym
- 3(S)-Aminoquinuclidine dihydrochloride Synonym
- (S)-3-Aminoquinuclidine dihydrochloride Synonym
- (S)-(-)-3-Aminoquinuclidine dihydrochloride Synonym
- (3S)-3-Aminoquinuclidine dihydrochloride Synonym
- (3S)-1-Azabicyclo[2.2.2]octan-3-amine dihydrochloride Synonym
- (S)-Quinuclidin-3-amine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.13 g/mol | CAS Common Chemistry |
| 199.12499999999997 g/mol | RDKit | |
| 199.125 g/mol | RDKit | |
| 199.119 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NC1CN2CCC1CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2.2ClH/c8-7-5-9-3-1-6(7)2-4-9;;/h6-7H,1-5,8H2;2*1H/t7-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=STZHBULOYDCZET-XCUBXKJBSA-N | CAS Common Chemistry |
| Melting Point | >260 °C | CAS Common Chemistry |
| Name | (S)-3-Aminoquinuclidine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 0.8829 | RDKit |
| Molar Refractivity | 51.635400000000025 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 198.06905387199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 199.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16Cl2N2.
