1-(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)propan-2-one

C13H26NO+ — CID 58692070

IUPAC1-(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)propan-2-one
SMILESCC(=O)CC1CC(C)(C)[NH+](C)C(C)(C)C1
InChIInChI=1S/C13H25NO/c1-10(15)7-11-8-12(2,3)14(6)13(4,5)9-11/h11H,7-9H2,1-6H3/p+1
InChIKeyUBZUJIGNMFBPKI-UHFFFAOYSA-O
MW212.36 g/mol
LogP1.45
Rot. Bonds2

About 1-(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)propan-2-one

1-(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)propan-2-one (PubChem CID 58692070) has the molecular formula C13H26NO+ and a molecular weight of 212.36 g/mol. Its IUPAC name is 1-(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)propan-2-one
PubChem CID58692070
Molecular FormulaC13H26NO+
Molecular Weight212.36 g/mol
Exact Mass212.20
IUPAC Name1-(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)propan-2-one
SMILESCC(=O)CC1CC(C)(C)[NH+](C)C(C)(C)C1
InChIInChI=1S/C13H25NO/c1-10(15)7-11-8-12(2,3)14(6)13(4,5)9-11/h11H,7-9H2,1-6H3/p+1
InChIKeyUBZUJIGNMFBPKI-UHFFFAOYSA-O
XLogP1.45
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)propan-2-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-(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)propan-2-one?
The IUPAC name of 1-(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)propan-2-one (CID 58692070) is 1-(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)propan-2-one.
What is the SMILES notation for 1-(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)propan-2-one?
The canonical SMILES for 1-(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)propan-2-one is CC(=O)CC1CC(C)(C)[NH+](C)C(C)(C)C1.
What is the InChIKey of 1-(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)propan-2-one?
The InChIKey is UBZUJIGNMFBPKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25NO/c1-10(15)7-11-8-12(2,3)14(6)13(4,5)9-11/h11H,7-9H2,1-6H3/p+1.
What are the key properties of 1-(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)propan-2-one?
1-(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)propan-2-one has a molecular weight of 212.36 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)propan-2-one is sourced from PubChem (CID 58692070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).