1-(4-methyl-4-oxidopiperazin-4-ium-1-yl)piperazin-2-one

C9H18N4O2 — CID 54160034

IUPAC1-(4-methyl-4-oxidopiperazin-4-ium-1-yl)piperazin-2-one
SMILESC[N+]1([O-])CCN(N2CCNCC2=O)CC1
InChIInChI=1S/C9H18N4O2/c1-13(15)6-4-11(5-7-13)12-3-2-10-8-9(12)14/h10H,2-8H2,1H3
InChIKeyZVLYLEGPXGHPQK-UHFFFAOYSA-N
MW214.27 g/mol
LogP-1.41
Rot. Bonds1

About 1-(4-methyl-4-oxidopiperazin-4-ium-1-yl)piperazin-2-one

1-(4-methyl-4-oxidopiperazin-4-ium-1-yl)piperazin-2-one (PubChem CID 54160034) has the molecular formula C9H18N4O2 and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-(4-methyl-4-oxidopiperazin-4-ium-1-yl)piperazin-2-one.

Molecular Properties

Compound Name1-(4-methyl-4-oxidopiperazin-4-ium-1-yl)piperazin-2-one
PubChem CID54160034
Molecular FormulaC9H18N4O2
Molecular Weight214.27 g/mol
Exact Mass214.14
IUPAC Name1-(4-methyl-4-oxidopiperazin-4-ium-1-yl)piperazin-2-one
SMILESC[N+]1([O-])CCN(N2CCNCC2=O)CC1
InChIInChI=1S/C9H18N4O2/c1-13(15)6-4-11(5-7-13)12-3-2-10-8-9(12)14/h10H,2-8H2,1H3
InChIKeyZVLYLEGPXGHPQK-UHFFFAOYSA-N
XLogP-1.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-4-oxidopiperazin-4-ium-1-yl)piperazin-2-one?
The IUPAC name of 1-(4-methyl-4-oxidopiperazin-4-ium-1-yl)piperazin-2-one (CID 54160034) is 1-(4-methyl-4-oxidopiperazin-4-ium-1-yl)piperazin-2-one.
What is the SMILES notation for 1-(4-methyl-4-oxidopiperazin-4-ium-1-yl)piperazin-2-one?
The canonical SMILES for 1-(4-methyl-4-oxidopiperazin-4-ium-1-yl)piperazin-2-one is C[N+]1([O-])CCN(N2CCNCC2=O)CC1.
What is the InChIKey of 1-(4-methyl-4-oxidopiperazin-4-ium-1-yl)piperazin-2-one?
The InChIKey is ZVLYLEGPXGHPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2/c1-13(15)6-4-11(5-7-13)12-3-2-10-8-9(12)14/h10H,2-8H2,1H3.
What are the key properties of 1-(4-methyl-4-oxidopiperazin-4-ium-1-yl)piperazin-2-one?
1-(4-methyl-4-oxidopiperazin-4-ium-1-yl)piperazin-2-one has a molecular weight of 214.27 g/mol, XLogP of -1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-4-oxidopiperazin-4-ium-1-yl)piperazin-2-one is sourced from PubChem (CID 54160034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).