3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide

C16H20INO — CID 11667804

IUPAC3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide
SMILESCCc1cc(O)cc(CC)c1-c1cc[n+](C)cc1.[I-]
InChIInChI=1S/C16H19NO.HI/c1-4-12-10-15(18)11-13(5-2)16(12)14-6-8-17(3)9-7-14;/h6-11H,4-5H2,1-3H3;1H
InChIKeyNNINOQQMFVYULZ-UHFFFAOYSA-N
MW369.25 g/mol
LogP0.01
Rot. Bonds3

About 3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide

3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide (PubChem CID 11667804) has the molecular formula C16H20INO and a molecular weight of 369.25 g/mol. Its IUPAC name is 3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide.

Molecular Properties

Compound Name3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide
PubChem CID11667804
Molecular FormulaC16H20INO
Molecular Weight369.25 g/mol
Exact Mass369.06
IUPAC Name3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide
SMILESCCc1cc(O)cc(CC)c1-c1cc[n+](C)cc1.[I-]
InChIInChI=1S/C16H19NO.HI/c1-4-12-10-15(18)11-13(5-2)16(12)14-6-8-17(3)9-7-14;/h6-11H,4-5H2,1-3H3;1H
InChIKeyNNINOQQMFVYULZ-UHFFFAOYSA-N
XLogP0.01
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide 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 3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide?
The IUPAC name of 3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide (CID 11667804) is 3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide.
What is the SMILES notation for 3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide?
The canonical SMILES for 3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide is CCc1cc(O)cc(CC)c1-c1cc[n+](C)cc1.[I-].
What is the InChIKey of 3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide?
The InChIKey is NNINOQQMFVYULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO.HI/c1-4-12-10-15(18)11-13(5-2)16(12)14-6-8-17(3)9-7-14;/h6-11H,4-5H2,1-3H3;1H.
What are the key properties of 3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide?
3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide has a molecular weight of 369.25 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-4-(1-methylpyridin-1-ium-4-yl)phenol iodide is sourced from PubChem (CID 11667804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).