piperazine-1,4-diium;bis(2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate)

C16H34N2O4 — CID 139063266

IUPACpiperazine-1,4-diium;bis(2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate)
SMILESC1C[NH2+]CC[NH2+]1.[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)[O-].[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=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/i2*1D3,2D2,3D2,4D2,5D2;
InChIKeyTYQCXPLWXOMWKE-HCOHHTAVSA-N
MW340.59 g/mol
LogP-2.24
Rot. Bonds10

About piperazine-1,4-diium;bis(2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate)

piperazine-1,4-diium;bis(2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate) (PubChem CID 139063266) has the molecular formula C16H34N2O4 and a molecular weight of 340.59 g/mol. Its IUPAC name is piperazine-1,4-diium;bis(2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate).

Molecular Properties

Compound Namepiperazine-1,4-diium;bis(2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate)
PubChem CID139063266
Molecular FormulaC16H34N2O4
Molecular Weight340.59 g/mol
Exact Mass340.39
IUPAC Namepiperazine-1,4-diium;bis(2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate)
SMILESC1C[NH2+]CC[NH2+]1.[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)[O-].[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=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/i2*1D3,2D2,3D2,4D2,5D2;
InChIKeyTYQCXPLWXOMWKE-HCOHHTAVSA-N
XLogP-2.24
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.59
LogP ≤ 5-2.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of piperazine-1,4-diium;bis(2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate)?
The IUPAC name of piperazine-1,4-diium;bis(2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate) (CID 139063266) is piperazine-1,4-diium;bis(2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate).
What is the SMILES notation for piperazine-1,4-diium;bis(2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate)?
The canonical SMILES for piperazine-1,4-diium;bis(2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate) is C1C[NH2+]CC[NH2+]1.[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)[O-].[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)[O-].
What is the InChIKey of piperazine-1,4-diium;bis(2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate)?
The InChIKey is TYQCXPLWXOMWKE-HCOHHTAVSA-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/i2*1D3,2D2,3D2,4D2,5D2;.
What are the key properties of piperazine-1,4-diium;bis(2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate)?
piperazine-1,4-diium;bis(2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate) has a molecular weight of 340.59 g/mol, XLogP of -2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperazine-1,4-diium;bis(2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate) is sourced from PubChem (CID 139063266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).