bis(hexanoate);piperazine-1,4-diium

C16H34N2O4 — CID 139063265

IUPACbis(hexanoate);piperazine-1,4-diium
SMILESC1C[NH2+]CC[NH2+]1.CCCCCC(=O)[O-].CCCCCC(=O)[O-]
InChIInChI=1S/2C6H12O2.C4H10N2/c2*1-2-3-4-5-6(7)8;1-2-6-4-3-5-1/h2*2-5H2,1H3,(H,7,8);5-6H,1-4H2
InChIKeyTYQCXPLWXOMWKE-UHFFFAOYSA-N
MW318.46 g/mol
LogP-2.24
Rot. Bonds8

About bis(hexanoate);piperazine-1,4-diium

bis(hexanoate);piperazine-1,4-diium (PubChem CID 139063265) has the molecular formula C16H34N2O4 and a molecular weight of 318.46 g/mol. Its IUPAC name is bis(hexanoate);piperazine-1,4-diium.

Molecular Properties

Compound Namebis(hexanoate);piperazine-1,4-diium
PubChem CID139063265
Molecular FormulaC16H34N2O4
Molecular Weight318.46 g/mol
Exact Mass318.25
IUPAC Namebis(hexanoate);piperazine-1,4-diium
SMILESC1C[NH2+]CC[NH2+]1.CCCCCC(=O)[O-].CCCCCC(=O)[O-]
InChIInChI=1S/2C6H12O2.C4H10N2/c2*1-2-3-4-5-6(7)8;1-2-6-4-3-5-1/h2*2-5H2,1H3,(H,7,8);5-6H,1-4H2
InChIKeyTYQCXPLWXOMWKE-UHFFFAOYSA-N
XLogP-2.24
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 5-2.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(hexanoate);piperazine-1,4-diium?
The IUPAC name of bis(hexanoate);piperazine-1,4-diium (CID 139063265) is bis(hexanoate);piperazine-1,4-diium.
What is the SMILES notation for bis(hexanoate);piperazine-1,4-diium?
The canonical SMILES for bis(hexanoate);piperazine-1,4-diium is C1C[NH2+]CC[NH2+]1.CCCCCC(=O)[O-].CCCCCC(=O)[O-].
What is the InChIKey of bis(hexanoate);piperazine-1,4-diium?
The InChIKey is TYQCXPLWXOMWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12O2.C4H10N2/c2*1-2-3-4-5-6(7)8;1-2-6-4-3-5-1/h2*2-5H2,1H3,(H,7,8);5-6H,1-4H2.
What are the key properties of bis(hexanoate);piperazine-1,4-diium?
bis(hexanoate);piperazine-1,4-diium has a molecular weight of 318.46 g/mol, XLogP of -2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexanoate);piperazine-1,4-diium is sourced from PubChem (CID 139063265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).