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Molecule
Guanidine, N,N-Dimethyl-, Sulfate (2:1)
CAS: 598-65-2 · C3H11N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 598-65-2
- Molecular Formula
- C3H11N3O4S
- Molecular Mass
- 185.21 g/mol
Identifiers
CAS Registry Number
598-65-2
SMILES
CN(C)C(=N)N.O=S(=O)(O)O
InChI Key
ACPFLXJEPKOPGF-UHFFFAOYSA-N
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)
Names and Synonyms
- Guanidine, N,N-Dimethyl-, Sulfate (2:1) Synonym
- Guanidine, N,N-dimethyl-, sulfate (2:1) Synonym
- Guanidine, 1,1-dimethyl-, sulfate (2:1) Synonym
- N1,N1-Dimethylguanidine sulfate (2:1) Synonym
- N,N-Dimethylguanidinium sulfate (2:1) Synonym
- N,N-Dimethylguanidine sulfate (2:1) Synonym
- N,N-Dimethylguanidine hemisulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.21 g/mol | CAS Common Chemistry |
| 185.205 g/mol | RDKit | |
| 185.198 g/mol | chempirical lib | |
| 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 |
| 127.71 Ų | RDKit | |
| LogP | -1.2113299999999985 | RDKit |
| -1.2113 | RDKit | |
| Molar Refractivity | 39.77849999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 185.047026832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 185.21 g/mol. Edit any field — others recompute live.
