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Molecule
Guanidine, N-(2-Hydroxyethyl)-N-Methyl-, Sulfate (2:1)
CAS: 50648-53-8 · C4H13N3O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50648-53-8
- Molecular Formula
- C4H13N3O5S
- Molecular Mass
- 215.23 g/mol
Identifiers
CAS Registry Number
50648-53-8
SMILES
CN(CCO)C(=N)N.O=S(=O)(O)O
InChI Key
BQNIEGASJMSDBW-UHFFFAOYSA-N
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)
Names and Synonyms
- Guanidine, N-(2-Hydroxyethyl)-N-Methyl-, Sulfate (2:1) Synonym
- Guanidine, N-(2-hydroxyethyl)-N-methyl-, sulfate (2:1) Synonym
- Guanidine, N-(2-hydroxyethyl)-N-methyl-, sulfate (2:1) (salt) Synonym
- Creatinol sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.23 g/mol | CAS Common Chemistry |
| 215.23100000000002 g/mol | RDKit | |
| 215.231 g/mol | RDKit | |
| 215.224 g/mol | chempirical lib | |
| 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 |
| -1.8488 | RDKit | |
| Molar Refractivity | 45.807300000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 215.057591516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 215.23 g/mol. Edit any field — others recompute live.
