1,2,2,3,3,5,5,6,6-nonadeuterio-4-(trideuteriomethyl)piperazine

C5H12N2 — CID 59868641

IUPAC1,2,2,3,3,5,5,6,6-nonadeuterio-4-(trideuteriomethyl)piperazine
SMILES[2H]N1C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3/i1D3,2D2,3D2,4D2,5D2/hD
InChIKeyPVOAHINGSUIXLS-SZJHRSPPSA-N
MW112.24 g/mol
LogP-0.48
Rot. Bonds1

About 1,2,2,3,3,5,5,6,6-nonadeuterio-4-(trideuteriomethyl)piperazine

1,2,2,3,3,5,5,6,6-nonadeuterio-4-(trideuteriomethyl)piperazine (PubChem CID 59868641) has the molecular formula C5H12N2 and a molecular weight of 112.24 g/mol. Its IUPAC name is 1,2,2,3,3,5,5,6,6-nonadeuterio-4-(trideuteriomethyl)piperazine.

Molecular Properties

Compound Name1,2,2,3,3,5,5,6,6-nonadeuterio-4-(trideuteriomethyl)piperazine
PubChem CID59868641
Molecular FormulaC5H12N2
Molecular Weight112.24 g/mol
Exact Mass112.18
IUPAC Name1,2,2,3,3,5,5,6,6-nonadeuterio-4-(trideuteriomethyl)piperazine
SMILES[2H]N1C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3/i1D3,2D2,3D2,4D2,5D2/hD
InChIKeyPVOAHINGSUIXLS-SZJHRSPPSA-N
XLogP-0.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.24
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,5,5,6,6-nonadeuterio-4-(trideuteriomethyl)piperazine?
The IUPAC name of 1,2,2,3,3,5,5,6,6-nonadeuterio-4-(trideuteriomethyl)piperazine (CID 59868641) is 1,2,2,3,3,5,5,6,6-nonadeuterio-4-(trideuteriomethyl)piperazine.
What is the SMILES notation for 1,2,2,3,3,5,5,6,6-nonadeuterio-4-(trideuteriomethyl)piperazine?
The canonical SMILES for 1,2,2,3,3,5,5,6,6-nonadeuterio-4-(trideuteriomethyl)piperazine is [2H]N1C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1,2,2,3,3,5,5,6,6-nonadeuterio-4-(trideuteriomethyl)piperazine?
The InChIKey is PVOAHINGSUIXLS-SZJHRSPPSA-N. The full InChI is InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3/i1D3,2D2,3D2,4D2,5D2/hD.
What are the key properties of 1,2,2,3,3,5,5,6,6-nonadeuterio-4-(trideuteriomethyl)piperazine?
1,2,2,3,3,5,5,6,6-nonadeuterio-4-(trideuteriomethyl)piperazine has a molecular weight of 112.24 g/mol, XLogP of -0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,5,5,6,6-nonadeuterio-4-(trideuteriomethyl)piperazine is sourced from PubChem (CID 59868641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).