4-methylpiperazin-4-ium-1-carbaldehyde

C6H13N2O+ — CID 6950713

IUPAC4-methylpiperazin-4-ium-1-carbaldehyde
SMILESC[NH+]1CCN(C=O)CC1
InChIInChI=1S/C6H12N2O/c1-7-2-4-8(6-9)5-3-7/h6H,2-5H2,1H3/p+1
InChIKeyJQTMGOLZSBTZMS-UHFFFAOYSA-O
MW129.18 g/mol
LogP-2.03
Rot. Bonds1

About 4-methylpiperazin-4-ium-1-carbaldehyde

4-methylpiperazin-4-ium-1-carbaldehyde (PubChem CID 6950713) has the molecular formula C6H13N2O+ and a molecular weight of 129.18 g/mol. Its IUPAC name is 4-methylpiperazin-4-ium-1-carbaldehyde.

Molecular Properties

Compound Name4-methylpiperazin-4-ium-1-carbaldehyde
PubChem CID6950713
Molecular FormulaC6H13N2O+
Molecular Weight129.18 g/mol
Exact Mass129.10
IUPAC Name4-methylpiperazin-4-ium-1-carbaldehyde
SMILESC[NH+]1CCN(C=O)CC1
InChIInChI=1S/C6H12N2O/c1-7-2-4-8(6-9)5-3-7/h6H,2-5H2,1H3/p+1
InChIKeyJQTMGOLZSBTZMS-UHFFFAOYSA-O
XLogP-2.03
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 5-2.03
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 4-methylpiperazin-4-ium-1-carbaldehyde?
The IUPAC name of 4-methylpiperazin-4-ium-1-carbaldehyde (CID 6950713) is 4-methylpiperazin-4-ium-1-carbaldehyde.
What is the SMILES notation for 4-methylpiperazin-4-ium-1-carbaldehyde?
The canonical SMILES for 4-methylpiperazin-4-ium-1-carbaldehyde is C[NH+]1CCN(C=O)CC1.
What is the InChIKey of 4-methylpiperazin-4-ium-1-carbaldehyde?
The InChIKey is JQTMGOLZSBTZMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H12N2O/c1-7-2-4-8(6-9)5-3-7/h6H,2-5H2,1H3/p+1.
What are the key properties of 4-methylpiperazin-4-ium-1-carbaldehyde?
4-methylpiperazin-4-ium-1-carbaldehyde has a molecular weight of 129.18 g/mol, XLogP of -2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpiperazin-4-ium-1-carbaldehyde is sourced from PubChem (CID 6950713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).