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Guanethidine Monosulfate
CAS: 645-43-2 | C10H24N4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
645-43-2
Molecular Formula:
C10H24N4O4S
Molecular Mass:
296.39 g/mol
Names and Synonyms:
Guanethidine Monosulfate
Guanidine, N-[2-(hexahydro-1(2H)-azocinyl)ethyl]-, sulfate (1:1)
Guanidine, [2-(hexahydro-1(2H)-azocinyl)ethyl]-, sulfate (1:1)
Azocine, guanidine deriv.
Guanethidine monosulfate
[2-(Hexahydro-1(2H)-azocinyl)ethyl]guanidine hydrogen sulfate
Guanethidine sulfate (1:1)
1-(2-(Azocan-1-yl)ethyl)guanidine sulfate
Identifiers:
SMILES:
N=C(N)NCCN1CCCCCCC1.O=S(=O)(O)O
InChI:
InChI=1S/C10H22N4.H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h1-9H2,(H4,11,12,13);(H2,1,2,3,4)
Key Properties
Melting Point
276-281 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 296.39 g/mol | CAS Common Chemistry |
| 296.393 g/mol | RDKit | |
| 296.15182624799996 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.N=C(N)NCCN1CCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H22N4.H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h1-9H2,(H4,11,12,13);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=YUFWAVFNITUSHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 276-281 °C | CAS Common Chemistry |
| Name | Guanethidine monosulfate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 139.74 Ų | RDKit |
| LogP | 0.08277000000000057 | RDKit |
| Molar Refractivity | 73.61920000000003 | RDKit |
