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Guanidine, N,N′′′-1,4-Butanediylbis-, Sulfate (1:1)
CAS: 14923-17-2 | C6H18N6O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14923-17-2
Molecular Formula:
C6H18N6O4S
Molecular Mass:
270.32 g/mol
Names and Synonyms:
Guanidine, N,N′′′-1,4-Butanediylbis-, Sulfate (1:1)
Guanidine, N,N′′′-1,4-butanediylbis-, sulfate (1:1)
Guanidine, 1,1′-tetramethylenedi-, sulfate (1:1)
1,4-Diguanidinobutane sulfate
Arcaine sulfate
1-(4-Guanidinobutyl)guanidine sulfate
Identifiers:
SMILES:
N=C(N)NCCCCNC(=N)N.O=S(=O)(O)O
InChI:
InChI=1S/C6H16N6.H2O4S/c7-5(8)11-3-1-2-4-12-6(9)10;1-5(2,3)4/h1-4H2,(H4,7,8,11)(H4,9,10,12);(H2,1,2,3,4)
Key Properties
Melting Point
244-246 °C
CAS Common Chemistry
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 | 270.32 g/mol | CAS Common Chemistry |
| 270.315 g/mol | RDKit | |
| 270.111024056 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.N=C(N)NCCCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H16N6.H2O4S/c7-5(8)11-3-1-2-4-12-6(9)10;1-5(2,3)4/h1-4H2,(H4,7,8,11)(H4,9,10,12);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=RWTGFMPOODRXIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244-246 °C | CAS Common Chemistry |
| Name | Guanidine, N,N′′′-1,4-butanediylbis-, sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 198.39999999999998 Ų | RDKit |
| LogP | -1.9200599999999977 | RDKit |
| Molar Refractivity | 63.245 | RDKit |
