2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid

C11H24N2O5S — CID 156729822

IUPAC2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid
SMILESCCC(O)CN1CCN(CC(O)CS(=O)(=O)O)CC1
InChIInChI=1S/C11H24N2O5S/c1-2-10(14)7-12-3-5-13(6-4-12)8-11(15)9-19(16,17)18/h10-11,14-15H,2-9H2,1H3,(H,16,17,18)
InChIKeyGKQQLJCKWSPAOO-UHFFFAOYSA-N
MW296.39 g/mol
LogP-1.38
Rot. Bonds7

About 2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid

2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid (PubChem CID 156729822) has the molecular formula C11H24N2O5S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid
PubChem CID156729822
Molecular FormulaC11H24N2O5S
Molecular Weight296.39 g/mol
Exact Mass296.14
IUPAC Name2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid
SMILESCCC(O)CN1CCN(CC(O)CS(=O)(=O)O)CC1
InChIInChI=1S/C11H24N2O5S/c1-2-10(14)7-12-3-5-13(6-4-12)8-11(15)9-19(16,17)18/h10-11,14-15H,2-9H2,1H3,(H,16,17,18)
InChIKeyGKQQLJCKWSPAOO-UHFFFAOYSA-N
XLogP-1.38
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
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-pyrrolidin-1-ylpropane-1-sulfonic acid
CID 12046466
3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate
CID 174976444
(2R)-2-hydroxy-3-piperazin-1-ylpropane-1-sulfonic acid
CID 126476628
1-(azonan-1-yl)butan-2-ol
CID 130671766
(2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid
CID 2051357
(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-2-ol
CID 126975442
trioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium
CID 167409091
1-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol
CID 58721625
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-ol
CID 111105694
1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-ol
CID 129310449
(2R)-1-piperazin-1-ylbutan-2-ol;dihydrochloride
CID 178200129

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid (CID 156729822) is 2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid is CCC(O)CN1CCN(CC(O)CS(=O)(=O)O)CC1.
What is the InChIKey of 2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid?
The InChIKey is GKQQLJCKWSPAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O5S/c1-2-10(14)7-12-3-5-13(6-4-12)8-11(15)9-19(16,17)18/h10-11,14-15H,2-9H2,1H3,(H,16,17,18).
What are the key properties of 2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid?
2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid has a molecular weight of 296.39 g/mol, XLogP of -1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 156729822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).