sodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate

C9H19N2NaO5S — CID 23706675

IUPACsodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)CN1CCN(CCO)CC1.[Na+]
InChIInChI=1S/C9H20N2O5S.Na/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16;/h9,12-13H,1-8H2,(H,14,15,16);/q;+1/p-1
InChIKeyYCLWMUYXEGEIGD-UHFFFAOYSA-M
MW290.32 g/mol
LogP-5.49
Rot. Bonds6

About sodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate

sodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate (PubChem CID 23706675) has the molecular formula C9H19N2NaO5S and a molecular weight of 290.32 g/mol. Its IUPAC name is sodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate
PubChem CID23706675
Molecular FormulaC9H19N2NaO5S
Molecular Weight290.32 g/mol
Exact Mass290.09
IUPAC Namesodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)CN1CCN(CCO)CC1.[Na+]
InChIInChI=1S/C9H20N2O5S.Na/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16;/h9,12-13H,1-8H2,(H,14,15,16);/q;+1/p-1
InChIKeyYCLWMUYXEGEIGD-UHFFFAOYSA-M
XLogP-5.49
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-5.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate?
The IUPAC name of sodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate (CID 23706675) is sodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate.
What is the SMILES notation for sodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate?
The canonical SMILES for sodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate is O=S(=O)([O-])CC(O)CN1CCN(CCO)CC1.[Na+].
What is the InChIKey of sodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate?
The InChIKey is YCLWMUYXEGEIGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N2O5S.Na/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16;/h9,12-13H,1-8H2,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate?
sodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate has a molecular weight of 290.32 g/mol, XLogP of -5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonate is sourced from PubChem (CID 23706675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).