sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

C16H35N4NaO8S2 — CID 45157594

IUPACsodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
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-1
InChIKeyKJICBABKQWYBFV-UHFFFAOYSA-M
MW498.60 g/mol
LogP-6.37
Rot. Bonds10

About sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid (PubChem CID 45157594) has the molecular formula C16H35N4NaO8S2 and a molecular weight of 498.60 g/mol. Its IUPAC name is sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Namesodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
PubChem CID45157594
Molecular FormulaC16H35N4NaO8S2
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Namesodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
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-1
InChIKeyKJICBABKQWYBFV-UHFFFAOYSA-M
XLogP-6.37
TPSA164.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 5-6.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate)
CID 127258879
sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate
CID 71308703
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
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
CID 88531629
CID 88531629
sodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate
CID 140638912
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

Frequently Asked Questions

What is the IUPAC name of sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The IUPAC name of sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid (CID 45157594) is sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.
What is the SMILES notation for sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The canonical SMILES for sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is O=S(=O)(O)CCN1CCN(CCO)CC1.O=S(=O)([O-])CCN1CCN(CCO)CC1.[Na+].
What is the InChIKey of sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The InChIKey is KJICBABKQWYBFV-UHFFFAOYSA-M. 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-1.
What are the key properties of sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid has a molecular weight of 498.60 g/mol, XLogP of -6.37, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 45157594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).