1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one

C8H16NO2+ — CID 22494728

IUPAC1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one
SMILESC[N+]1(CCO)CCC(=O)CC1
InChIInChI=1S/C8H16NO2/c1-9(6-7-10)4-2-8(11)3-5-9/h10H,2-7H2,1H3/q+1
InChIKeyIKSXTTPUAASPHO-UHFFFAOYSA-N
MW158.22 g/mol
LogP-0.21
Rot. Bonds2

About 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one

1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one (PubChem CID 22494728) has the molecular formula C8H16NO2+ and a molecular weight of 158.22 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one
PubChem CID22494728
Molecular FormulaC8H16NO2+
Molecular Weight158.22 g/mol
Exact Mass158.12
IUPAC Name1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one
SMILESC[N+]1(CCO)CCC(=O)CC1
InChIInChI=1S/C8H16NO2/c1-9(6-7-10)4-2-8(11)3-5-9/h10H,2-7H2,1H3/q+1
InChIKeyIKSXTTPUAASPHO-UHFFFAOYSA-N
XLogP-0.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one?
The IUPAC name of 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one (CID 22494728) is 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one?
The canonical SMILES for 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one is C[N+]1(CCO)CCC(=O)CC1.
What is the InChIKey of 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one?
The InChIKey is IKSXTTPUAASPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO2/c1-9(6-7-10)4-2-8(11)3-5-9/h10H,2-7H2,1H3/q+1.
What are the key properties of 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one?
1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one has a molecular weight of 158.22 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-1-methylpiperidin-1-ium-4-one is sourced from PubChem (CID 22494728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).