ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride

C17H42ClN5O8S2 — CID 173105240

IUPACethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride
SMILESCCS(=O)(=O)O.CNN1CCN(CCO)CC1.Cl.O=S(=O)(O)CCN1CCN(CCO)CC1
InChIInChI=1S/C8H18N2O4S.C7H17N3O.C2H6O3S.ClH/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;1-8-10-4-2-9(3-5-10)6-7-11;1-2-6(3,4)5;/h11H,1-8H2,(H,12,13,14);8,11H,2-7H2,1H3;2H2,1H3,(H,3,4,5);1H
InChIKeyCJSXLAVZKLKHAL-UHFFFAOYSA-N
MW544.14 g/mol
LogP-2.47
Rot. Bonds9

About ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride

ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride (PubChem CID 173105240) has the molecular formula C17H42ClN5O8S2 and a molecular weight of 544.14 g/mol. Its IUPAC name is ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Nameethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride
PubChem CID173105240
Molecular FormulaC17H42ClN5O8S2
Molecular Weight544.14 g/mol
Exact Mass543.22
IUPAC Nameethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride
SMILESCCS(=O)(=O)O.CNN1CCN(CCO)CC1.Cl.O=S(=O)(O)CCN1CCN(CCO)CC1
InChIInChI=1S/C8H18N2O4S.C7H17N3O.C2H6O3S.ClH/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;1-8-10-4-2-9(3-5-10)6-7-11;1-2-6(3,4)5;/h11H,1-8H2,(H,12,13,14);8,11H,2-7H2,1H3;2H2,1H3,(H,3,4,5);1H
InChIKeyCJSXLAVZKLKHAL-UHFFFAOYSA-N
XLogP-2.47
TPSA174.19 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.14
LogP ≤ 5-2.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride
CID 172776492
bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride
CID 173116081
acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 162316861
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol
CID 87984514
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
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;2-(4-ethoxypiperazin-1-yl)ethanesulfonic acid;hydride
CID 174954120
2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid
CID 118360961

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride?
The IUPAC name of ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride (CID 173105240) is ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride.
What is the SMILES notation for ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride?
The canonical SMILES for ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride is CCS(=O)(=O)O.CNN1CCN(CCO)CC1.Cl.O=S(=O)(O)CCN1CCN(CCO)CC1.
What is the InChIKey of ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride?
The InChIKey is CJSXLAVZKLKHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S.C7H17N3O.C2H6O3S.ClH/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;1-8-10-4-2-9(3-5-10)6-7-11;1-2-6(3,4)5;/h11H,1-8H2,(H,12,13,14);8,11H,2-7H2,1H3;2H2,1H3,(H,3,4,5);1H.
What are the key properties of ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride?
ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride has a molecular weight of 544.14 g/mol, XLogP of -2.47, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 173105240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).