1-ethyl-1-methylpiperidin-1-ium-4-one

C8H16NO+ — CID 11097569

IUPAC1-ethyl-1-methylpiperidin-1-ium-4-one
SMILESCC[N+]1(C)CCC(=O)CC1
InChIInChI=1S/C8H16NO/c1-3-9(2)6-4-8(10)5-7-9/h3-7H2,1-2H3/q+1
InChIKeyUATQXQCSMWRPEZ-UHFFFAOYSA-N
MW142.22 g/mol
LogP0.82
Rot. Bonds1

About 1-ethyl-1-methylpiperidin-1-ium-4-one

1-ethyl-1-methylpiperidin-1-ium-4-one (PubChem CID 11097569) has the molecular formula C8H16NO+ and a molecular weight of 142.22 g/mol. Its IUPAC name is 1-ethyl-1-methylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name1-ethyl-1-methylpiperidin-1-ium-4-one
PubChem CID11097569
Molecular FormulaC8H16NO+
Molecular Weight142.22 g/mol
Exact Mass142.12
IUPAC Name1-ethyl-1-methylpiperidin-1-ium-4-one
SMILESCC[N+]1(C)CCC(=O)CC1
InChIInChI=1S/C8H16NO/c1-3-9(2)6-4-8(10)5-7-9/h3-7H2,1-2H3/q+1
InChIKeyUATQXQCSMWRPEZ-UHFFFAOYSA-N
XLogP0.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 50.82
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-ethyl-1-methylpiperidin-1-ium-4-one?
The IUPAC name of 1-ethyl-1-methylpiperidin-1-ium-4-one (CID 11097569) is 1-ethyl-1-methylpiperidin-1-ium-4-one.
What is the SMILES notation for 1-ethyl-1-methylpiperidin-1-ium-4-one?
The canonical SMILES for 1-ethyl-1-methylpiperidin-1-ium-4-one is CC[N+]1(C)CCC(=O)CC1.
What is the InChIKey of 1-ethyl-1-methylpiperidin-1-ium-4-one?
The InChIKey is UATQXQCSMWRPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO/c1-3-9(2)6-4-8(10)5-7-9/h3-7H2,1-2H3/q+1.
What are the key properties of 1-ethyl-1-methylpiperidin-1-ium-4-one?
1-ethyl-1-methylpiperidin-1-ium-4-one has a molecular weight of 142.22 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methylpiperidin-1-ium-4-one is sourced from PubChem (CID 11097569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).