3-piperidin-1-ium-1-ylpropyl acetate

C10H20NO2+ — CID 2272958

IUPAC3-piperidin-1-ium-1-ylpropyl acetate
SMILESCC(=O)OCCC[NH+]1CCCCC1
InChIInChI=1S/C10H19NO2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-9H2,1H3/p+1
InChIKeyBGFZSLVFAWVFIS-UHFFFAOYSA-O
MW186.27 g/mol
LogP0.01
Rot. Bonds4

About 3-piperidin-1-ium-1-ylpropyl acetate

3-piperidin-1-ium-1-ylpropyl acetate (PubChem CID 2272958) has the molecular formula C10H20NO2+ and a molecular weight of 186.27 g/mol. Its IUPAC name is 3-piperidin-1-ium-1-ylpropyl acetate.

Molecular Properties

Compound Name3-piperidin-1-ium-1-ylpropyl acetate
PubChem CID2272958
Molecular FormulaC10H20NO2+
Molecular Weight186.27 g/mol
Exact Mass186.15
IUPAC Name3-piperidin-1-ium-1-ylpropyl acetate
SMILESCC(=O)OCCC[NH+]1CCCCC1
InChIInChI=1S/C10H19NO2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-9H2,1H3/p+1
InChIKeyBGFZSLVFAWVFIS-UHFFFAOYSA-O
XLogP0.01
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.27
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ium-1-ylpropyl acetate?
The IUPAC name of 3-piperidin-1-ium-1-ylpropyl acetate (CID 2272958) is 3-piperidin-1-ium-1-ylpropyl acetate.
What is the SMILES notation for 3-piperidin-1-ium-1-ylpropyl acetate?
The canonical SMILES for 3-piperidin-1-ium-1-ylpropyl acetate is CC(=O)OCCC[NH+]1CCCCC1.
What is the InChIKey of 3-piperidin-1-ium-1-ylpropyl acetate?
The InChIKey is BGFZSLVFAWVFIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19NO2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-9H2,1H3/p+1.
What are the key properties of 3-piperidin-1-ium-1-ylpropyl acetate?
3-piperidin-1-ium-1-ylpropyl acetate has a molecular weight of 186.27 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ium-1-ylpropyl acetate is sourced from PubChem (CID 2272958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).