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Molecule
Amantadine Sulfate
CAS: 31377-23-8 · C10H19NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31377-23-8
- Molecular Formula
- C10H19NO4S
- Molecular Mass
- 249.33 g/mol
Identifiers
CAS Registry Number
31377-23-8
SMILES
NC12CC3CC(CC(C3)C1)C2.O=S(=O)(O)O
InChI Key
PLRGINNCKYSSTP-UHFFFAOYSA-N
InChI
InChI=1S/C10H17N.H2O4S/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-5(2,3)4/h7-9H,1-6,11H2;(H2,1,2,3,4)
Names and Synonyms
- Amantadine Sulfate Synonym
- Tricyclo[3.3.1.13,7]decan-1-amine, sulfate (2:1) Synonym
- 1-Adamantanamine, sulfate (2:1) Synonym
- Amantadine sulfate Synonym
- Infex Synonym
- PK-Merz Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.33 g/mol | CAS Common Chemistry |
| 249.332 g/mol | RDKit | |
| 249.325 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.NC12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H17N.H2O4S/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-5(2,3)4/h7-9H,1-6,11H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=PLRGINNCKYSSTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Amantadine sulfate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.62 Ų | RDKit |
| LogP | 1.2611 | RDKit |
| Molar Refractivity | 59.26780000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 249.103479088 g/mol | RDKit |
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
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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 = 249.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H19NO4S.
