2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide

C18H14Cl2INO — CID 44567402

IUPAC2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide
SMILESC[n+]1ccccc1/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1.[I-]
InChIInChI=1S/C18H14Cl2NO.HI/c1-21-11-3-2-4-14(21)6-7-15-8-10-18(22-15)16-9-5-13(19)12-17(16)20;/h2-12H,1H3;1H/q+1;/p-1/b7-6+;
InChIKeySVRBHZSAVLXWRY-UHDJGPCESA-M
MW458.13 g/mol
LogP2.25
Rot. Bonds3

About 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide

2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide (PubChem CID 44567402) has the molecular formula C18H14Cl2INO and a molecular weight of 458.13 g/mol. Its IUPAC name is 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide
PubChem CID44567402
Molecular FormulaC18H14Cl2INO
Molecular Weight458.13 g/mol
Exact Mass456.95
IUPAC Name2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide
SMILESC[n+]1ccccc1/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1.[I-]
InChIInChI=1S/C18H14Cl2NO.HI/c1-21-11-3-2-4-14(21)6-7-15-8-10-18(22-15)16-9-5-13(19)12-17(16)20;/h2-12H,1H3;1H/q+1;/p-1/b7-6+;
InChIKeySVRBHZSAVLXWRY-UHDJGPCESA-M
XLogP2.25
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.13
LogP ≤ 52.25
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-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide?
The IUPAC name of 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide (CID 44567402) is 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide?
The canonical SMILES for 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide is C[n+]1ccccc1/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1.[I-].
What is the InChIKey of 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide?
The InChIKey is SVRBHZSAVLXWRY-UHDJGPCESA-M. The full InChI is InChI=1S/C18H14Cl2NO.HI/c1-21-11-3-2-4-14(21)6-7-15-8-10-18(22-15)16-9-5-13(19)12-17(16)20;/h2-12H,1H3;1H/q+1;/p-1/b7-6+;.
What are the key properties of 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide?
2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide has a molecular weight of 458.13 g/mol, XLogP of 2.25, 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-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide is sourced from PubChem (CID 44567402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).