piperidin-1-ium-4-carbaldehyde

C6H12NO+ — CID 27282249

IUPACpiperidin-1-ium-4-carbaldehyde
SMILESO=CC1CC[NH2+]CC1
InChIInChI=1S/C6H11NO/c8-5-6-1-3-7-4-2-6/h5-7H,1-4H2/p+1
InChIKeyHRVXPXCISZSDCC-UHFFFAOYSA-O
MW114.17 g/mol
LogP-0.84
Rot. Bonds1

About piperidin-1-ium-4-carbaldehyde

piperidin-1-ium-4-carbaldehyde (PubChem CID 27282249) has the molecular formula C6H12NO+ and a molecular weight of 114.17 g/mol. Its IUPAC name is piperidin-1-ium-4-carbaldehyde.

Molecular Properties

Compound Namepiperidin-1-ium-4-carbaldehyde
PubChem CID27282249
Molecular FormulaC6H12NO+
Molecular Weight114.17 g/mol
Exact Mass114.09
IUPAC Namepiperidin-1-ium-4-carbaldehyde
SMILESO=CC1CC[NH2+]CC1
InChIInChI=1S/C6H11NO/c8-5-6-1-3-7-4-2-6/h5-7H,1-4H2/p+1
InChIKeyHRVXPXCISZSDCC-UHFFFAOYSA-O
XLogP-0.84
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 5-0.84
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 piperidin-1-ium-4-carbaldehyde?
The IUPAC name of piperidin-1-ium-4-carbaldehyde (CID 27282249) is piperidin-1-ium-4-carbaldehyde.
What is the SMILES notation for piperidin-1-ium-4-carbaldehyde?
The canonical SMILES for piperidin-1-ium-4-carbaldehyde is O=CC1CC[NH2+]CC1.
What is the InChIKey of piperidin-1-ium-4-carbaldehyde?
The InChIKey is HRVXPXCISZSDCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11NO/c8-5-6-1-3-7-4-2-6/h5-7H,1-4H2/p+1.
What are the key properties of piperidin-1-ium-4-carbaldehyde?
piperidin-1-ium-4-carbaldehyde has a molecular weight of 114.17 g/mol, XLogP of -0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-ium-4-carbaldehyde is sourced from PubChem (CID 27282249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).