1,4-diethyl-1,4-dioxidopiperazine-1,4-diium

C8H18N2O2 — CID 12930918

IUPAC1,4-diethyl-1,4-dioxidopiperazine-1,4-diium
SMILESCC[N+]1([O-])CC[N+]([O-])(CC)CC1
InChIInChI=1S/C8H18N2O2/c1-3-9(11)5-7-10(12,4-2)8-6-9/h3-8H2,1-2H3
InChIKeyYQLZJVOPNHNDGG-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.67
Rot. Bonds2

About 1,4-diethyl-1,4-dioxidopiperazine-1,4-diium

1,4-diethyl-1,4-dioxidopiperazine-1,4-diium (PubChem CID 12930918) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1,4-diethyl-1,4-dioxidopiperazine-1,4-diium.

Molecular Properties

Compound Name1,4-diethyl-1,4-dioxidopiperazine-1,4-diium
PubChem CID12930918
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name1,4-diethyl-1,4-dioxidopiperazine-1,4-diium
SMILESCC[N+]1([O-])CC[N+]([O-])(CC)CC1
InChIInChI=1S/C8H18N2O2/c1-3-9(11)5-7-10(12,4-2)8-6-9/h3-8H2,1-2H3
InChIKeyYQLZJVOPNHNDGG-UHFFFAOYSA-N
XLogP0.67
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-1,4-dioxidopiperazine-1,4-diium?
The IUPAC name of 1,4-diethyl-1,4-dioxidopiperazine-1,4-diium (CID 12930918) is 1,4-diethyl-1,4-dioxidopiperazine-1,4-diium.
What is the SMILES notation for 1,4-diethyl-1,4-dioxidopiperazine-1,4-diium?
The canonical SMILES for 1,4-diethyl-1,4-dioxidopiperazine-1,4-diium is CC[N+]1([O-])CC[N+]([O-])(CC)CC1.
What is the InChIKey of 1,4-diethyl-1,4-dioxidopiperazine-1,4-diium?
The InChIKey is YQLZJVOPNHNDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-3-9(11)5-7-10(12,4-2)8-6-9/h3-8H2,1-2H3.
What are the key properties of 1,4-diethyl-1,4-dioxidopiperazine-1,4-diium?
1,4-diethyl-1,4-dioxidopiperazine-1,4-diium has a molecular weight of 174.24 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-1,4-dioxidopiperazine-1,4-diium is sourced from PubChem (CID 12930918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).