piperazin-4-ium-1-carbaldehyde

C5H11N2O+ — CID 3467521

IUPACpiperazin-4-ium-1-carbaldehyde
SMILESO=CN1CC[NH2+]CC1
InChIInChI=1S/C5H10N2O/c8-5-7-3-1-6-2-4-7/h5-6H,1-4H2/p+1
InChIKeyMSSDTZLYNMFTKN-UHFFFAOYSA-O
MW115.16 g/mol
LogP-1.98
Rot. Bonds1

About piperazin-4-ium-1-carbaldehyde

piperazin-4-ium-1-carbaldehyde (PubChem CID 3467521) has the molecular formula C5H11N2O+ and a molecular weight of 115.16 g/mol. Its IUPAC name is piperazin-4-ium-1-carbaldehyde.

Molecular Properties

Compound Namepiperazin-4-ium-1-carbaldehyde
PubChem CID3467521
Molecular FormulaC5H11N2O+
Molecular Weight115.16 g/mol
Exact Mass115.09
IUPAC Namepiperazin-4-ium-1-carbaldehyde
SMILESO=CN1CC[NH2+]CC1
InChIInChI=1S/C5H10N2O/c8-5-7-3-1-6-2-4-7/h5-6H,1-4H2/p+1
InChIKeyMSSDTZLYNMFTKN-UHFFFAOYSA-O
XLogP-1.98
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.16
LogP ≤ 5-1.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of piperazin-4-ium-1-carbaldehyde?
The IUPAC name of piperazin-4-ium-1-carbaldehyde (CID 3467521) is piperazin-4-ium-1-carbaldehyde.
What is the SMILES notation for piperazin-4-ium-1-carbaldehyde?
The canonical SMILES for piperazin-4-ium-1-carbaldehyde is O=CN1CC[NH2+]CC1.
What is the InChIKey of piperazin-4-ium-1-carbaldehyde?
The InChIKey is MSSDTZLYNMFTKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H10N2O/c8-5-7-3-1-6-2-4-7/h5-6H,1-4H2/p+1.
What are the key properties of piperazin-4-ium-1-carbaldehyde?
piperazin-4-ium-1-carbaldehyde has a molecular weight of 115.16 g/mol, XLogP of -1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-4-ium-1-carbaldehyde is sourced from PubChem (CID 3467521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).