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Molecule
Diguanidinium Carbonate
CAS: 593-85-1 · C2H7N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 593-85-1
- Molecular Formula
- C2H7N3O3
- Molecular Mass
- 121.10 g/mol
Identifiers
CAS Registry Number
593-85-1
SMILES
N=C(N)N.O=C(O)O
InChI Key
KMSRVXJGTIRNNK-UHFFFAOYSA-N
InChI
InChI=1S/CH5N3.CH2O3/c2*2-1(3)4/h(H5,2,3,4);(H2,2,3,4)
Names and Synonyms
- Diguanidinium Carbonate Synonym
- Carbonic acid, compd. with guanidine (1:2) Synonym
- Guanidine, carbonate (2:1) Synonym
- Guanidinium carbonate Synonym
- Bisguanidinium carbonate Synonym
- Diguanidinium carbonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.10 g/mol | CAS Common Chemistry |
| 121.09599999999998 g/mol | RDKit | |
| 121.096 g/mol | RDKit | |
| Canonical SMILES | O=C(O)O.N=C(N)N | CAS Common Chemistry |
| InChI | InChI=1S/CH5N3.CH2O3/c2*2-1(3)4/h(H5,2,3,4);(H2,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=KMSRVXJGTIRNNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diguanidinium carbonate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 133.42000000000002 Ų | RDKit |
| 133.42 Ų | RDKit | |
| 121.57 Ų | chempirical lib | |
| LogP | -0.9390299999999998 | RDKit |
| -0.939 | RDKit | |
| Molar Refractivity | 26.755100000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 121.048741084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 121.10 g/mol. Edit any field — others recompute live.
