3-(2,4-dimethylhexyl)-1,1,5-trimethylpiperidin-1-ium

C16H34N+ — CID 20725286

IUPAC3-(2,4-dimethylhexyl)-1,1,5-trimethylpiperidin-1-ium
SMILESCCC(C)CC(C)CC1CC(C)C[N+](C)(C)C1
InChIInChI=1S/C16H34N/c1-7-13(2)8-14(3)9-16-10-15(4)11-17(5,6)12-16/h13-16H,7-12H2,1-6H3/q+1
InChIKeyIMYOHHGALCVWGU-UHFFFAOYSA-N
MW240.45 g/mol
LogP4.18
Rot. Bonds5

About 3-(2,4-dimethylhexyl)-1,1,5-trimethylpiperidin-1-ium

3-(2,4-dimethylhexyl)-1,1,5-trimethylpiperidin-1-ium (PubChem CID 20725286) has the molecular formula C16H34N+ and a molecular weight of 240.45 g/mol. Its IUPAC name is 3-(2,4-dimethylhexyl)-1,1,5-trimethylpiperidin-1-ium.

Molecular Properties

Compound Name3-(2,4-dimethylhexyl)-1,1,5-trimethylpiperidin-1-ium
PubChem CID20725286
Molecular FormulaC16H34N+
Molecular Weight240.45 g/mol
Exact Mass240.27
IUPAC Name3-(2,4-dimethylhexyl)-1,1,5-trimethylpiperidin-1-ium
SMILESCCC(C)CC(C)CC1CC(C)C[N+](C)(C)C1
InChIInChI=1S/C16H34N/c1-7-13(2)8-14(3)9-16-10-15(4)11-17(5,6)12-16/h13-16H,7-12H2,1-6H3/q+1
InChIKeyIMYOHHGALCVWGU-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-(2,4-dimethylhexyl)-1,1,5-trimethylpiperidin-1-ium 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 3-(2,4-dimethylhexyl)-1,1,5-trimethylpiperidin-1-ium?
The IUPAC name of 3-(2,4-dimethylhexyl)-1,1,5-trimethylpiperidin-1-ium (CID 20725286) is 3-(2,4-dimethylhexyl)-1,1,5-trimethylpiperidin-1-ium.
What is the SMILES notation for 3-(2,4-dimethylhexyl)-1,1,5-trimethylpiperidin-1-ium?
The canonical SMILES for 3-(2,4-dimethylhexyl)-1,1,5-trimethylpiperidin-1-ium is CCC(C)CC(C)CC1CC(C)C[N+](C)(C)C1.
What is the InChIKey of 3-(2,4-dimethylhexyl)-1,1,5-trimethylpiperidin-1-ium?
The InChIKey is IMYOHHGALCVWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N/c1-7-13(2)8-14(3)9-16-10-15(4)11-17(5,6)12-16/h13-16H,7-12H2,1-6H3/q+1.
What are the key properties of 3-(2,4-dimethylhexyl)-1,1,5-trimethylpiperidin-1-ium?
3-(2,4-dimethylhexyl)-1,1,5-trimethylpiperidin-1-ium has a molecular weight of 240.45 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylhexyl)-1,1,5-trimethylpiperidin-1-ium is sourced from PubChem (CID 20725286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).