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

C10H26N2O10S2 — CID 87180901

IUPAC2-hydroxy-1-[4-(2-hydroxy-1-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate
SMILESCC(O)C(N1CCN(C(C(C)O)S(=O)(=O)O)CC1)S(=O)(=O)O.O.O
InChIInChI=1S/C10H22N2O8S2.2H2O/c1-7(13)9(21(15,16)17)11-3-5-12(6-4-11)10(8(2)14)22(18,19)20;;/h7-10,13-14H,3-6H2,1-2H3,(H,15,16,17)(H,18,19,20);2*1H2
InChIKeyUVEYEXGGRVYSBT-UHFFFAOYSA-N
MW398.46 g/mol
LogP-3.86
Rot. Bonds6

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

2-hydroxy-1-[4-(2-hydroxy-1-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate (PubChem CID 87180901) has the molecular formula C10H26N2O10S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(2-hydroxy-1-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate.

Molecular Properties

Compound Name2-hydroxy-1-[4-(2-hydroxy-1-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate
PubChem CID87180901
Molecular FormulaC10H26N2O10S2
Molecular Weight398.46 g/mol
Exact Mass398.10
IUPAC Name2-hydroxy-1-[4-(2-hydroxy-1-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate
SMILESCC(O)C(N1CCN(C(C(C)O)S(=O)(=O)O)CC1)S(=O)(=O)O.O.O
InChIInChI=1S/C10H22N2O8S2.2H2O/c1-7(13)9(21(15,16)17)11-3-5-12(6-4-11)10(8(2)14)22(18,19)20;;/h7-10,13-14H,3-6H2,1-2H3,(H,15,16,17)(H,18,19,20);2*1H2
InChIKeyUVEYEXGGRVYSBT-UHFFFAOYSA-N
XLogP-3.86
TPSA218.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 5-3.86
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-1-piperazin-1-ylpropane-1-sulfonic acid
CID 19008585
1-pyrrolidin-1-ylethanesulfonic acid
CID 91982931
1,2,3-trihydroxy-3-[4-(1,2,3-trihydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid
CID 90765771
1-fluoro-2-hydroxypropane-1-sulfonic acid
CID 149010434
1-chloro-2-hydroxypropane-1-sulfonic acid
CID 14348892
sulfuric acid;tetramethylphosphanium
CID 87132357
3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid
CID 87724398
sodium propane-2-sulfonic acid
CID 23363435
azane;propan-2-ol;sulfuric acid
CID 174667034
sodium;hydride;1-hydroxyethanesulfonic acid;hydrochloride
CID 173117052
2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
dipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate
CID 71306811

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(2-hydroxy-1-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate?
The IUPAC name of 2-hydroxy-1-[4-(2-hydroxy-1-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate (CID 87180901) is 2-hydroxy-1-[4-(2-hydroxy-1-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate.
What is the SMILES notation for 2-hydroxy-1-[4-(2-hydroxy-1-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate?
The canonical SMILES for 2-hydroxy-1-[4-(2-hydroxy-1-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate is CC(O)C(N1CCN(C(C(C)O)S(=O)(=O)O)CC1)S(=O)(=O)O.O.O.
What is the InChIKey of 2-hydroxy-1-[4-(2-hydroxy-1-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate?
The InChIKey is UVEYEXGGRVYSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O8S2.2H2O/c1-7(13)9(21(15,16)17)11-3-5-12(6-4-11)10(8(2)14)22(18,19)20;;/h7-10,13-14H,3-6H2,1-2H3,(H,15,16,17)(H,18,19,20);2*1H2.
What are the key properties of 2-hydroxy-1-[4-(2-hydroxy-1-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate?
2-hydroxy-1-[4-(2-hydroxy-1-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate has a molecular weight of 398.46 g/mol, XLogP of -3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(2-hydroxy-1-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate is sourced from PubChem (CID 87180901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).