dipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate

C8H16K2N2O6S2 — CID 71306811

IUPACdipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate
SMILESCC(N1CCN(C(C)S(=O)(=O)[O-])CC1)S(=O)(=O)[O-].[K+].[K+]
InChIInChI=1S/C8H18N2O6S2.2K/c1-7(17(11,12)13)9-3-5-10(6-4-9)8(2)18(14,15)16;;/h7-8H,3-6H2,1-2H3,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2
InChIKeyJUWBBLCLFGIYGK-UHFFFAOYSA-L
MW378.55 g/mol
LogP-7.61
Rot. Bonds4

About dipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate

dipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate (PubChem CID 71306811) has the molecular formula C8H16K2N2O6S2 and a molecular weight of 378.55 g/mol. Its IUPAC name is dipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate.

Molecular Properties

Compound Namedipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate
PubChem CID71306811
Molecular FormulaC8H16K2N2O6S2
Molecular Weight378.55 g/mol
Exact Mass377.97
IUPAC Namedipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate
SMILESCC(N1CCN(C(C)S(=O)(=O)[O-])CC1)S(=O)(=O)[O-].[K+].[K+]
InChIInChI=1S/C8H18N2O6S2.2K/c1-7(17(11,12)13)9-3-5-10(6-4-9)8(2)18(14,15)16;;/h7-8H,3-6H2,1-2H3,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2
InChIKeyJUWBBLCLFGIYGK-UHFFFAOYSA-L
XLogP-7.61
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 5-7.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate?
The IUPAC name of dipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate (CID 71306811) is dipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate.
What is the SMILES notation for dipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate?
The canonical SMILES for dipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate is CC(N1CCN(C(C)S(=O)(=O)[O-])CC1)S(=O)(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate?
The InChIKey is JUWBBLCLFGIYGK-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H18N2O6S2.2K/c1-7(17(11,12)13)9-3-5-10(6-4-9)8(2)18(14,15)16;;/h7-8H,3-6H2,1-2H3,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2.
What are the key properties of dipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate?
dipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate has a molecular weight of 378.55 g/mol, XLogP of -7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-[4-(1-sulfonatoethyl)piperazin-1-yl]ethanesulfonate is sourced from PubChem (CID 71306811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).