3-ethyl-1,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium

C9H18N+ — CID 162414343

IUPAC3-ethyl-1,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium
SMILESCCC1CCC(C)=[N+](C)C1
InChIInChI=1S/C9H18N/c1-4-9-6-5-8(2)10(3)7-9/h9H,4-7H2,1-3H3/q+1
InChIKeyKXJLDUJSSIDVKH-UHFFFAOYSA-N
MW140.25 g/mol
LogP1.91
Rot. Bonds1

About 3-ethyl-1,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium

3-ethyl-1,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium (PubChem CID 162414343) has the molecular formula C9H18N+ and a molecular weight of 140.25 g/mol. Its IUPAC name is 3-ethyl-1,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name3-ethyl-1,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium
PubChem CID162414343
Molecular FormulaC9H18N+
Molecular Weight140.25 g/mol
Exact Mass140.14
IUPAC Name3-ethyl-1,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium
SMILESCCC1CCC(C)=[N+](C)C1
InChIInChI=1S/C9H18N/c1-4-9-6-5-8(2)10(3)7-9/h9H,4-7H2,1-3H3/q+1
InChIKeyKXJLDUJSSIDVKH-UHFFFAOYSA-N
XLogP1.91
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-ethyl-1,6-dimethyl-2,3,4,5-tetrahydropyridin-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-ethyl-1,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium?
The IUPAC name of 3-ethyl-1,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium (CID 162414343) is 3-ethyl-1,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium.
What is the SMILES notation for 3-ethyl-1,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium?
The canonical SMILES for 3-ethyl-1,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium is CCC1CCC(C)=[N+](C)C1.
What is the InChIKey of 3-ethyl-1,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium?
The InChIKey is KXJLDUJSSIDVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N/c1-4-9-6-5-8(2)10(3)7-9/h9H,4-7H2,1-3H3/q+1.
What are the key properties of 3-ethyl-1,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium?
3-ethyl-1,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium has a molecular weight of 140.25 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium is sourced from PubChem (CID 162414343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).