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Guanidine, N-(2-Hydroxyethyl)-N-Methyl-, Sulfate (2:1)
CAS: 50648-53-8 | C4H13N3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50648-53-8
Molecular Formula:
C4H13N3O5S
Molecular Mass:
215.23 g/mol
Names and Synonyms:
Guanidine, N-(2-Hydroxyethyl)-N-Methyl-, Sulfate (2:1)
Guanidine, N-(2-hydroxyethyl)-N-methyl-, sulfate (2:1)
Guanidine, N-(2-hydroxyethyl)-N-methyl-, sulfate (2:1) (salt)
Creatinol sulfate
Identifiers:
SMILES:
CN(CCO)C(=N)N.O=S(=O)(O)O
InChI:
InChI=1S/C4H11N3O.H2O4S/c1-7(2-3-8)4(5)6;1-5(2,3)4/h8H,2-3H2,1H3,(H3,5,6);(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 | 215.23 g/mol | CAS Common Chemistry |
| 215.23100000000002 g/mol | RDKit | |
| 215.057591516 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.N=C(N)N(C)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H11N3O.H2O4S/c1-7(2-3-8)4(5)6;1-5(2,3)4/h8H,2-3H2,1H3,(H3,5,6);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=BQNIEGASJMSDBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Guanidine, N-(2-hydroxyethyl)-N-methyl-, sulfate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 147.94 Ų | RDKit |
| LogP | -1.848829999999999 | RDKit |
| Molar Refractivity | 45.807300000000005 | RDKit |
