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Guanidine, N,N-Dimethyl-, Sulfate (2:1)
CAS: 598-65-2 | C3H11N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-65-2
Molecular Formula:
C3H11N3O4S
Molecular Mass:
185.21 g/mol
Names and Synonyms:
Guanidine, N,N-Dimethyl-, Sulfate (2:1)
Guanidine, N,N-dimethyl-, sulfate (2:1)
Guanidine, 1,1-dimethyl-, sulfate (2:1)
N1,N1-Dimethylguanidine sulfate (2:1)
N,N-Dimethylguanidinium sulfate (2:1)
N,N-Dimethylguanidine sulfate (2:1)
N,N-Dimethylguanidine hemisulfate
Identifiers:
SMILES:
CN(C)C(=N)N.O=S(=O)(O)O
InChI:
InChI=1S/C3H9N3.H2O4S/c1-6(2)3(4)5;1-5(2,3)4/h1-2H3,(H3,4,5);(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 | 185.21 g/mol | CAS Common Chemistry |
| 185.205 g/mol | RDKit | |
| 185.047026832 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.N=C(N)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H9N3.H2O4S/c1-6(2)3(4)5;1-5(2,3)4/h1-2H3,(H3,4,5);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=ACPFLXJEPKOPGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Guanidine, N,N-dimethyl-, sulfate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 127.71000000000001 Ų | RDKit |
| LogP | -1.2113299999999985 | RDKit |
| Molar Refractivity | 39.77849999999999 | RDKit |
