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Molecule
Aminoguanidine Hemisulfate
CAS: 996-19-0 · CH8N4O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 996-19-0
- Molecular Formula
- CH8N4O4S
- Molecular Mass
- 172.17 g/mol
Identifiers
CAS Registry Number
996-19-0
SMILES
N=C(N)NN.O=S(=O)(O)O
InChI Key
XLONNWGCEFSFTN-UHFFFAOYSA-N
InChI
InChI=1S/CH6N4.H2O4S/c2-1(3)5-4;1-5(2,3)4/h4H2,(H4,2,3,5);(H2,1,2,3,4)
Names and Synonyms
- Aminoguanidine Hemisulfate Common Name
- Hydrazinecarboximidamide, sulfate (2:1) Synonym
- Guanidine, amino-, sulfate (2:1) Synonym
- Bis(aminoguanidinium) sulfate Synonym
- Aminoguanidine hemisulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.17 g/mol | CAS Common Chemistry |
| 172.166 g/mol | RDKit | |
| 172.159 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.N=C(N)NN | CAS Common Chemistry |
| InChI | InChI=1S/CH6N4.H2O4S/c2-1(3)5-4;1-5(2,3)4/h4H2,(H4,2,3,5);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=XLONNWGCEFSFTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aminoguanidine hemisulfate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 162.51999999999998 Ų | RDKit |
| 162.52 Ų | RDKit | |
| LogP | -2.3096300000000003 | RDKit |
| -2.3096 | RDKit | |
| Molar Refractivity | 33.41460000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.026625736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 172.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula CH8N4O4S.
