4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide

C14H14INO — CID 5339679

IUPAC4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide
SMILESC[n+]1ccc(/C=C/c2ccc(O)cc2)cc1.[I-]
InChIInChI=1S/C14H13NO.HI/c1-15-10-8-13(9-11-15)3-2-12-4-6-14(16)7-5-12;/h2-11H,1H3;1H
InChIKeyPUVMUAOIOKUCRI-UHFFFAOYSA-N
MW339.18 g/mol
LogP-0.61
Rot. Bonds2

About 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide

4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide (PubChem CID 5339679) has the molecular formula C14H14INO and a molecular weight of 339.18 g/mol. Its IUPAC name is 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide.

Molecular Properties

Compound Name4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide
PubChem CID5339679
Molecular FormulaC14H14INO
Molecular Weight339.18 g/mol
Exact Mass339.01
IUPAC Name4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide
SMILESC[n+]1ccc(/C=C/c2ccc(O)cc2)cc1.[I-]
InChIInChI=1S/C14H13NO.HI/c1-15-10-8-13(9-11-15)3-2-12-4-6-14(16)7-5-12;/h2-11H,1H3;1H
InChIKeyPUVMUAOIOKUCRI-UHFFFAOYSA-N
XLogP-0.61
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 5-0.61
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide?
The IUPAC name of 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide (CID 5339679) is 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide.
What is the SMILES notation for 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide?
The canonical SMILES for 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide is C[n+]1ccc(/C=C/c2ccc(O)cc2)cc1.[I-].
What is the InChIKey of 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide?
The InChIKey is PUVMUAOIOKUCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO.HI/c1-15-10-8-13(9-11-15)3-2-12-4-6-14(16)7-5-12;/h2-11H,1H3;1H.
What are the key properties of 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide?
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide has a molecular weight of 339.18 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide is sourced from PubChem (CID 5339679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).