1,3-diethyl-4-methyl-3,4-dihydropyridin-1-ium

C10H18N+ — CID 123422830

IUPAC1,3-diethyl-4-methyl-3,4-dihydropyridin-1-ium
SMILESCCC1C=[N+](CC)C=CC1C
InChIInChI=1S/C10H18N/c1-4-10-8-11(5-2)7-6-9(10)3/h6-10H,4-5H2,1-3H3/q+1
InChIKeyFPDMNSOTYFKNIF-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.28
Rot. Bonds2

About 1,3-diethyl-4-methyl-3,4-dihydropyridin-1-ium

1,3-diethyl-4-methyl-3,4-dihydropyridin-1-ium (PubChem CID 123422830) has the molecular formula C10H18N+ and a molecular weight of 152.26 g/mol. Its IUPAC name is 1,3-diethyl-4-methyl-3,4-dihydropyridin-1-ium.

Molecular Properties

Compound Name1,3-diethyl-4-methyl-3,4-dihydropyridin-1-ium
PubChem CID123422830
Molecular FormulaC10H18N+
Molecular Weight152.26 g/mol
Exact Mass152.14
IUPAC Name1,3-diethyl-4-methyl-3,4-dihydropyridin-1-ium
SMILESCCC1C=[N+](CC)C=CC1C
InChIInChI=1S/C10H18N/c1-4-10-8-11(5-2)7-6-9(10)3/h6-10H,4-5H2,1-3H3/q+1
InChIKeyFPDMNSOTYFKNIF-UHFFFAOYSA-N
XLogP2.28
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-diethyl-4-methyl-3,4-dihydropyridin-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 1,3-diethyl-4-methyl-3,4-dihydropyridin-1-ium?
The IUPAC name of 1,3-diethyl-4-methyl-3,4-dihydropyridin-1-ium (CID 123422830) is 1,3-diethyl-4-methyl-3,4-dihydropyridin-1-ium.
What is the SMILES notation for 1,3-diethyl-4-methyl-3,4-dihydropyridin-1-ium?
The canonical SMILES for 1,3-diethyl-4-methyl-3,4-dihydropyridin-1-ium is CCC1C=[N+](CC)C=CC1C.
What is the InChIKey of 1,3-diethyl-4-methyl-3,4-dihydropyridin-1-ium?
The InChIKey is FPDMNSOTYFKNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N/c1-4-10-8-11(5-2)7-6-9(10)3/h6-10H,4-5H2,1-3H3/q+1.
What are the key properties of 1,3-diethyl-4-methyl-3,4-dihydropyridin-1-ium?
1,3-diethyl-4-methyl-3,4-dihydropyridin-1-ium has a molecular weight of 152.26 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-4-methyl-3,4-dihydropyridin-1-ium is sourced from PubChem (CID 123422830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).