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Piperazine-N,N′-Bis(2-Hydroxypropanesulfonic Acid)
CAS: 68189-43-5 | C10H22N2O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68189-43-5
Molecular Formula:
C10H22N2O8S2
Molecular Mass:
362.43 g/mol
Names and Synonyms:
Piperazine-N,N′-Bis(2-Hydroxypropanesulfonic Acid)
1,4-Piperazinedipropanesulfonic acid, β1,β4-dihydroxy-
1,4-Piperazinedipropanesulfonic acid, β,β′-dihydroxy-
β1,β4-Dihydroxy-1,4-piperazinedipropanesulfonic acid
POPSO
Piperazine-N,N′-bis(2-hydroxypropanesulfonic acid)
2-Hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid
Identifiers:
SMILES:
O=S(=O)(O)CC(O)CN1CCN(CC(O)CS(=O)(=O)O)CC1
InChI:
InChI=1S/C10H22N2O8S2/c13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20/h9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 362.43 g/mol | CAS Common Chemistry |
| 362.42600000000004 g/mol | RDKit | |
| 362.08175766399995 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)CC(O)CN1CCN(CC1)CC(O)CS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H22N2O8S2/c13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20/h9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=LVQFQZZGTZFUNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperazine-N,N′-bis(2-hydroxypropanesulfonic acid) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 155.67999999999998 Ų | RDKit |
| LogP | -2.8985999999999956 | RDKit |
| Molar Refractivity | 77.72480000000004 | RDKit |
