1,1-diethylpiperidin-1-ium-4-one

C9H18NO+ — CID 87565302

IUPAC1,1-diethylpiperidin-1-ium-4-one
SMILESCC[N+]1(CC)CCC(=O)CC1
InChIInChI=1S/C9H18NO/c1-3-10(4-2)7-5-9(11)6-8-10/h3-8H2,1-2H3/q+1
InChIKeyALOCYTPTFUJXPB-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.21
Rot. Bonds2

About 1,1-diethylpiperidin-1-ium-4-one

1,1-diethylpiperidin-1-ium-4-one (PubChem CID 87565302) has the molecular formula C9H18NO+ and a molecular weight of 156.25 g/mol. Its IUPAC name is 1,1-diethylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name1,1-diethylpiperidin-1-ium-4-one
PubChem CID87565302
Molecular FormulaC9H18NO+
Molecular Weight156.25 g/mol
Exact Mass156.14
IUPAC Name1,1-diethylpiperidin-1-ium-4-one
SMILESCC[N+]1(CC)CCC(=O)CC1
InChIInChI=1S/C9H18NO/c1-3-10(4-2)7-5-9(11)6-8-10/h3-8H2,1-2H3/q+1
InChIKeyALOCYTPTFUJXPB-UHFFFAOYSA-N
XLogP1.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,1-diethylpiperidin-1-ium-4-one?
The IUPAC name of 1,1-diethylpiperidin-1-ium-4-one (CID 87565302) is 1,1-diethylpiperidin-1-ium-4-one.
What is the SMILES notation for 1,1-diethylpiperidin-1-ium-4-one?
The canonical SMILES for 1,1-diethylpiperidin-1-ium-4-one is CC[N+]1(CC)CCC(=O)CC1.
What is the InChIKey of 1,1-diethylpiperidin-1-ium-4-one?
The InChIKey is ALOCYTPTFUJXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO/c1-3-10(4-2)7-5-9(11)6-8-10/h3-8H2,1-2H3/q+1.
What are the key properties of 1,1-diethylpiperidin-1-ium-4-one?
1,1-diethylpiperidin-1-ium-4-one has a molecular weight of 156.25 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethylpiperidin-1-ium-4-one is sourced from PubChem (CID 87565302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).