sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate)

C16H34N4NaO8S2- — CID 127258879

IUPACsodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate)
SMILESO=S(=O)([O-])CCN1CCN(CCO)CC1.O=S(=O)([O-])CCN1CCN(CCO)CC1.[Na+]
InChIInChI=1S/2C8H18N2O4S.Na/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);/q;;+1/p-2
InChIKeyKJICBABKQWYBFV-UHFFFAOYSA-L
MW497.59 g/mol
LogP-6.71
Rot. Bonds10

About sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate)

sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate) (PubChem CID 127258879) has the molecular formula C16H34N4NaO8S2- and a molecular weight of 497.59 g/mol. Its IUPAC name is sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate).

Molecular Properties

Compound Namesodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate)
PubChem CID127258879
Molecular FormulaC16H34N4NaO8S2-
Molecular Weight497.59 g/mol
Exact Mass497.17
IUPAC Namesodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate)
SMILESO=S(=O)([O-])CCN1CCN(CCO)CC1.O=S(=O)([O-])CCN1CCN(CCO)CC1.[Na+]
InChIInChI=1S/2C8H18N2O4S.Na/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);/q;;+1/p-2
InChIKeyKJICBABKQWYBFV-UHFFFAOYSA-L
XLogP-6.71
TPSA167.82 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 5-6.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate
CID 71308703
sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 45157594
sodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate
CID 140638912
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
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol
CID 87984514
2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol
CID 18512424
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
2-(4-methylsulfonylpiperazin-1-yl)ethanol
CID 2762426
10-[4-(2-hydroxyethyl)piperazin-1-yl]decane-1-sulfonic acid
CID 132598884
1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol
CID 91163001

Frequently Asked Questions

What is the IUPAC name of sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate)?
The IUPAC name of sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate) (CID 127258879) is sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate).
What is the SMILES notation for sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate)?
The canonical SMILES for sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate) is O=S(=O)([O-])CCN1CCN(CCO)CC1.O=S(=O)([O-])CCN1CCN(CCO)CC1.[Na+].
What is the InChIKey of sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate)?
The InChIKey is KJICBABKQWYBFV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H18N2O4S.Na/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);/q;;+1/p-2.
What are the key properties of sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate)?
sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate) has a molecular weight of 497.59 g/mol, XLogP of -6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate) is sourced from PubChem (CID 127258879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).