2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide

C18H15ClINO — CID 44567384

IUPAC2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide
SMILESC[n+]1ccccc1/C=C/c1ccc(-c2cccc(Cl)c2)o1.[I-]
InChIInChI=1S/C18H15ClNO.HI/c1-20-12-3-2-7-16(20)8-9-17-10-11-18(21-17)14-5-4-6-15(19)13-14;/h2-13H,1H3;1H/q+1;/p-1/b9-8+;
InChIKeyRNDXUCKXNCKQGS-HRNDJLQDSA-M
MW423.68 g/mol
LogP1.60
Rot. Bonds3

About 2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide

2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide (PubChem CID 44567384) has the molecular formula C18H15ClINO and a molecular weight of 423.68 g/mol. Its IUPAC name is 2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide
PubChem CID44567384
Molecular FormulaC18H15ClINO
Molecular Weight423.68 g/mol
Exact Mass422.99
IUPAC Name2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide
SMILESC[n+]1ccccc1/C=C/c1ccc(-c2cccc(Cl)c2)o1.[I-]
InChIInChI=1S/C18H15ClNO.HI/c1-20-12-3-2-7-16(20)8-9-17-10-11-18(21-17)14-5-4-6-15(19)13-14;/h2-13H,1H3;1H/q+1;/p-1/b9-8+;
InChIKeyRNDXUCKXNCKQGS-HRNDJLQDSA-M
XLogP1.60
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.68
LogP ≤ 51.60
H-Bond Donors ≤ 50
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 2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide?
The IUPAC name of 2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide (CID 44567384) is 2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide?
The canonical SMILES for 2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide is C[n+]1ccccc1/C=C/c1ccc(-c2cccc(Cl)c2)o1.[I-].
What is the InChIKey of 2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide?
The InChIKey is RNDXUCKXNCKQGS-HRNDJLQDSA-M. The full InChI is InChI=1S/C18H15ClNO.HI/c1-20-12-3-2-7-16(20)8-9-17-10-11-18(21-17)14-5-4-6-15(19)13-14;/h2-13H,1H3;1H/q+1;/p-1/b9-8+;.
What are the key properties of 2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide?
2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide has a molecular weight of 423.68 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide is sourced from PubChem (CID 44567384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).