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Sodium 1,4-Piperazinediethanesulfonate (3:2)
CAS: 100037-69-2 | C8H18N2NaO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100037-69-2
Molecular Formula:
C8H18N2NaO6S2
Molecular Mass:
325.36 g/mol
Names and Synonyms:
Sodium 1,4-Piperazinediethanesulfonate (3:2)
1,4-Piperazinediethanesulfonic acid, sodium salt (2:3)
Sodium 1,4-piperazinediethanesulfonate (3:2)
Identifiers:
SMILES:
O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1.[Na]
InChI:
InChI=1S/C8H18N2O6S2.Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;/h1-8H2,(H,11,12,13)(H,14,15,16);
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 | 325.36 g/mol | CAS Common Chemistry |
| 325.3640000000001 g/mol | RDKit | |
| 325.050397576 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)CCN1CCN(CC1)CCS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2O6S2.Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;/h1-8H2,(H,11,12,13)(H,14,15,16); | CAS Common Chemistry |
| InChI Key | InChIKey=DWRMIRJHBQXKHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 1,4-piperazinediethanesulfonate (3:2) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.22000000000001 Ų | RDKit |
| LogP | -2.0011999999999954 | RDKit |
| Molar Refractivity | 71.46520000000004 | RDKit |
