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Molecule
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
Identifiers
CAS Registry Number
14923-17-2
SMILES
N=C(N)NCCCCNC(=N)N.O=S(=O)(O)O
InChI Key
RWTGFMPOODRXIM-UHFFFAOYSA-N
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)
Names and Synonyms
- Guanidine, N,N′′′-1,4-Butanediylbis-, Sulfate (1:1) Systematic Name
- Guanidine, N,N′′′-1,4-butanediylbis-, sulfate (1:1) Synonym
- Guanidine, 1,1′-tetramethylenedi-, sulfate (1:1) Synonym
- 1,4-Diguanidinobutane sulfate Synonym
- Arcaine sulfate Synonym
- 1-(4-Guanidinobutyl)guanidine sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.32 g/mol | CAS Common Chemistry |
| 270.315 g/mol | RDKit | |
| 270.308 g/mol | chempirical lib | |
| 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 |
| 198.4 Ų | RDKit | |
| 206.7 Ų | chempirical lib | |
| LogP | -1.9200599999999977 | RDKit |
| -1.9201 | RDKit | |
| Molar Refractivity | 63.245 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 270.111024056 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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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.
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MW = 270.32 g/mol. Edit any field — others recompute live.
