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1,3-Diaminoguanidine Monohydrochloride
CAS: 36062-19-8 | CH8ClN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36062-19-8
Molecular Formula:
CH8ClN5
Molecular Weight:
125.56300000000003 g/mol
Names and Synonyms:
1,3-Diaminoguanidine Monohydrochloride
N,N′-Diaminoguanidine monohydrochloride
1,3-Diaminoguanidine monohydrochloride
Carbonimidic dihydrazide, monohydrochloride
Carbonimidic dihydrazide, hydrochloride (1:1)
Identifiers:
SMILES:
Cl.N=C(NN)NN
InChI:
InChI=1S/CH7N5.ClH/c2-1(5-3)6-4;/h3-4H2,(H3,2,5,6);1H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.56300000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.04682293599998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 5 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 99.95 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.7304300000000006 | RDKit |
| molecular_mass | 125.56 g/mol | Legacy Database |
| cas-canonical-smile | Cl.N=C(NN)NN None | Legacy Database |
| cas-inchi | InChI=1S/CH7N5.ClH/c2-1(5-3)6-4;/h3-4H2,(H3,2,5,6);1H None | Legacy Database |
| cas-inchi-key | InChIKey=HAZRIBSLCUYMQP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,3-Diaminoguanidine monohydrochloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.620900000000013 | RDKit |
