2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride

C8H20Cl2N2O4S — CID 172776492

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride
SMILESCl.Cl.O=S(=O)(O)CCN1CCN(CCO)CC1
InChIInChI=1S/C8H18N2O4S.2ClH/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;;/h11H,1-8H2,(H,12,13,14);2*1H
InChIKeyNQXGVFOERJPARR-UHFFFAOYSA-N
MW311.23 g/mol
LogP-0.67
Rot. Bonds5

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride

2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride (PubChem CID 172776492) has the molecular formula C8H20Cl2N2O4S and a molecular weight of 311.23 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride
PubChem CID172776492
Molecular FormulaC8H20Cl2N2O4S
Molecular Weight311.23 g/mol
Exact Mass310.05
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride
SMILESCl.Cl.O=S(=O)(O)CCN1CCN(CCO)CC1
InChIInChI=1S/C8H18N2O4S.2ClH/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;;/h11H,1-8H2,(H,12,13,14);2*1H
InChIKeyNQXGVFOERJPARR-UHFFFAOYSA-N
XLogP-0.67
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride
CID 173116081
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol
CID 87984514
acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 162316861
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-morpholin-4-ylethanesulfonic acid
CID 87217926
sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 45157594
CID 88531629
CID 88531629
hydrazine;2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid
CID 21484546
ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride
CID 173105240
2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid
CID 91431327
10-[4-(2-hydroxyethyl)piperazin-1-yl]decane-1-sulfonic acid
CID 132598884
sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate)
CID 127258879
sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate
CID 71308703

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride (CID 172776492) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride is Cl.Cl.O=S(=O)(O)CCN1CCN(CCO)CC1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride?
The InChIKey is NQXGVFOERJPARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S.2ClH/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;;/h11H,1-8H2,(H,12,13,14);2*1H.
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride?
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride has a molecular weight of 311.23 g/mol, XLogP of -0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride is sourced from PubChem (CID 172776492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).