2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate

C10H26N2O10S2 — CID 18528807

IUPAC2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate
SMILESO.O.O=S(=O)(O)CC(O)CN1CCN(CC(O)CS(=O)(=O)O)CC1
InChIInChI=1S/C10H22N2O8S2.2H2O/c13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20;;/h9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20);2*1H2
InChIKeyPDSOJBZKKTTWHS-UHFFFAOYSA-N
MW398.46 g/mol
LogP-4.55
Rot. Bonds8

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

2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate (PubChem CID 18528807) has the molecular formula C10H26N2O10S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate.

Molecular Properties

Compound Name2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate
PubChem CID18528807
Molecular FormulaC10H26N2O10S2
Molecular Weight398.46 g/mol
Exact Mass398.10
IUPAC Name2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate
SMILESO.O.O=S(=O)(O)CC(O)CN1CCN(CC(O)CS(=O)(=O)O)CC1
InChIInChI=1S/C10H22N2O8S2.2H2O/c13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20;;/h9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20);2*1H2
InChIKeyPDSOJBZKKTTWHS-UHFFFAOYSA-N
XLogP-4.55
TPSA218.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 5-4.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid
CID 12046466
2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid
CID 156729822
(2R)-2-hydroxy-3-piperazin-1-ylpropane-1-sulfonic acid
CID 126476628
3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate
CID 174976444
(2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid
CID 2051357
sodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate
CID 23721817
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid
CID 142762335
trioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium
CID 167409091
1-methylsulfonyl-3-piperazin-1-ylpropan-2-ol
CID 83708214
(2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid
CID 2051367
dimethyl-tetradecyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium
CID 167409368
didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium
CID 167409181

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate?
The IUPAC name of 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate (CID 18528807) is 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate.
What is the SMILES notation for 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate?
The canonical SMILES for 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate is O.O.O=S(=O)(O)CC(O)CN1CCN(CC(O)CS(=O)(=O)O)CC1.
What is the InChIKey of 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate?
The InChIKey is PDSOJBZKKTTWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O8S2.2H2O/c13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20;;/h9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20);2*1H2.
What are the key properties of 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate?
2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate has a molecular weight of 398.46 g/mol, XLogP of -4.55, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate is sourced from PubChem (CID 18528807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).