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Molecule
Agmatine Sulfate
CAS: 2482-00-0 · C5H16N4O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2482-00-0
- Molecular Formula
- C5H16N4O4S
- Molecular Mass
- 228.27 g/mol
Identifiers
CAS Registry Number
2482-00-0
SMILES
N=C(N)NCCCCN.O=S(=O)(O)O
InChI Key
PTAYFGHRDOMJGC-UHFFFAOYSA-N
InChI
InChI=1S/C5H14N4.H2O4S/c6-3-1-2-4-9-5(7)8;1-5(2,3)4/h1-4,6H2,(H4,7,8,9);(H2,1,2,3,4)
Names and Synonyms
- Agmatine Sulfate Synonym
- Guanidine, N-(4-aminobutyl)-, sulfate (1:1) Synonym
- Guanidine, (4-aminobutyl)-, sulfate (1:1) Synonym
- Agmatine sulfate Synonym
- NIH 11035 Synonym
- 1-(4-Aminobutyl)guanidine sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.27 g/mol | CAS Common Chemistry |
| 228.274 g/mol | RDKit | |
| 228.267 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.N=C(N)NCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H14N4.H2O4S/c6-3-1-2-4-9-5(7)8;1-5(2,3)4/h1-4,6H2,(H4,7,8,9);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=PTAYFGHRDOMJGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Agmatine sulfate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 162.51999999999998 Ų | RDKit |
| 162.52 Ų | RDKit | |
| LogP | -1.4444299999999988 | RDKit |
| -1.4444 | RDKit | |
| Molar Refractivity | 52.382600000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 228.089225992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 228.27 g/mol. Edit any field — others recompute live.
