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Aminoguanidine Hemisulfate
CAS: 996-19-0 | CH8N4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
996-19-0
Molecular Formula:
CH8N4O4S
Molecular Mass:
172.17 g/mol
Names and Synonyms:
Aminoguanidine Hemisulfate
Hydrazinecarboximidamide, sulfate (2:1)
Guanidine, amino-, sulfate (2:1)
Bis(aminoguanidinium) sulfate
Aminoguanidine hemisulfate
Identifiers:
SMILES:
N=C(N)NN.O=S(=O)(O)O
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)
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 | 172.17 g/mol | CAS Common Chemistry |
| 172.166 g/mol | RDKit | |
| 172.026625736 g/mol | RDKit | |
| 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 |
| LogP | -2.3096300000000003 | RDKit |
| Molar Refractivity | 33.41460000000001 | RDKit |
