1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide

C14H14IN — CID 12946925

IUPAC1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
SMILESC[n+]1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIInChI=1S/C14H14N.HI/c1-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13;/h2-12H,1H3;1H/q+1;/p-1/b8-7+;
InChIKeyGNKSSHJEDYJKMZ-USRGLUTNSA-M
MW323.18 g/mol
LogP-0.31
Rot. Bonds2

About 1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide

1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide (PubChem CID 12946925) has the molecular formula C14H14IN and a molecular weight of 323.18 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
PubChem CID12946925
Molecular FormulaC14H14IN
Molecular Weight323.18 g/mol
Exact Mass323.02
IUPAC Name1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
SMILESC[n+]1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIInChI=1S/C14H14N.HI/c1-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13;/h2-12H,1H3;1H/q+1;/p-1/b8-7+;
InChIKeyGNKSSHJEDYJKMZ-USRGLUTNSA-M
XLogP-0.31
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium 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 1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide?
The IUPAC name of 1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide (CID 12946925) is 1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide.
What is the SMILES notation for 1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide?
The canonical SMILES for 1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide is C[n+]1ccc(/C=C/c2ccccc2)cc1.[I-].
What is the InChIKey of 1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide?
The InChIKey is GNKSSHJEDYJKMZ-USRGLUTNSA-M. The full InChI is InChI=1S/C14H14N.HI/c1-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13;/h2-12H,1H3;1H/q+1;/p-1/b8-7+;.
What are the key properties of 1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide?
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide has a molecular weight of 323.18 g/mol, XLogP of -0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide is sourced from PubChem (CID 12946925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).