3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate

C9H22N2O6S — CID 174976444

IUPAC3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate
SMILESCCON1CCN(CC(O)CS(=O)(=O)O)CC1.O
InChIInChI=1S/C9H20N2O5S.H2O/c1-2-16-11-5-3-10(4-6-11)7-9(12)8-17(13,14)15;/h9,12H,2-8H2,1H3,(H,13,14,15);1H2
InChIKeyLTIBDEXJOQNEDI-UHFFFAOYSA-N
MW286.35 g/mol
LogP-2.02
Rot. Bonds6

About 3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate

3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate (PubChem CID 174976444) has the molecular formula C9H22N2O6S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate.

Molecular Properties

Compound Name3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate
PubChem CID174976444
Molecular FormulaC9H22N2O6S
Molecular Weight286.35 g/mol
Exact Mass286.12
IUPAC Name3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate
SMILESCCON1CCN(CC(O)CS(=O)(=O)O)CC1.O
InChIInChI=1S/C9H20N2O5S.H2O/c1-2-16-11-5-3-10(4-6-11)7-9(12)8-17(13,14)15;/h9,12H,2-8H2,1H3,(H,13,14,15);1H2
InChIKeyLTIBDEXJOQNEDI-UHFFFAOYSA-N
XLogP-2.02
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-2.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate
CID 18528807
2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid
CID 156729822
1-(4-ethoxypiperazin-1-yl)propan-2-ol;sulfuric acid
CID 159209648
2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid
CID 12046466
(2R)-2-hydroxy-3-piperazin-1-ylpropane-1-sulfonic acid
CID 126476628
sodium;2-(4-ethoxypiperazin-1-yl)ethanesulfonic acid;hydride
CID 174954120
trioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium
CID 167409091
(2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid
CID 2051357
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid
CID 142762335
didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium
CID 167409181
dimethyl-tetradecyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium
CID 167409368
1-ethoxy-4-propan-2-ylpiperazine
CID 150580357

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate?
The IUPAC name of 3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate (CID 174976444) is 3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate.
What is the SMILES notation for 3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate?
The canonical SMILES for 3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate is CCON1CCN(CC(O)CS(=O)(=O)O)CC1.O.
What is the InChIKey of 3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate?
The InChIKey is LTIBDEXJOQNEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O5S.H2O/c1-2-16-11-5-3-10(4-6-11)7-9(12)8-17(13,14)15;/h9,12H,2-8H2,1H3,(H,13,14,15);1H2.
What are the key properties of 3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate?
3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate has a molecular weight of 286.35 g/mol, XLogP of -2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate is sourced from PubChem (CID 174976444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).