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

C16H38Cl2N4O8S2 — CID 173116081

IUPACbis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride
SMILESCl.Cl.O=S(=O)(O)CCN1CCN(CCO)CC1.O=S(=O)(O)CCN1CCN(CCO)CC1
InChIInChI=1S/2C8H18N2O4S.2ClH/c2*11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;;/h2*11H,1-8H2,(H,12,13,14);2*1H
InChIKeyDIMYXAWQWUYTFQ-UHFFFAOYSA-N
MW549.54 g/mol
LogP-2.19
Rot. Bonds10

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

bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride (PubChem CID 173116081) has the molecular formula C16H38Cl2N4O8S2 and a molecular weight of 549.54 g/mol. Its IUPAC name is bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride.

Molecular Properties

Compound Namebis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride
PubChem CID173116081
Molecular FormulaC16H38Cl2N4O8S2
Molecular Weight549.54 g/mol
Exact Mass548.15
IUPAC Namebis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride
SMILESCl.Cl.O=S(=O)(O)CCN1CCN(CCO)CC1.O=S(=O)(O)CCN1CCN(CCO)CC1
InChIInChI=1S/2C8H18N2O4S.2ClH/c2*11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;;/h2*11H,1-8H2,(H,12,13,14);2*1H
InChIKeyDIMYXAWQWUYTFQ-UHFFFAOYSA-N
XLogP-2.19
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.54
LogP ≤ 5-2.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride
CID 172776492
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 bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride?
The IUPAC name of bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride (CID 173116081) is bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride.
What is the SMILES notation for bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride?
The canonical SMILES for bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride is Cl.Cl.O=S(=O)(O)CCN1CCN(CCO)CC1.O=S(=O)(O)CCN1CCN(CCO)CC1.
What is the InChIKey of bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride?
The InChIKey is DIMYXAWQWUYTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18N2O4S.2ClH/c2*11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;;/h2*11H,1-8H2,(H,12,13,14);2*1H.
What are the key properties of bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride?
bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride has a molecular weight of 549.54 g/mol, XLogP of -2.19, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride is sourced from PubChem (CID 173116081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).