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

C22H17ClINO — CID 44567388

IUPAC2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide
SMILESC[n+]1c(/C=C/c2ccc(-c3cccc(Cl)c3)o2)ccc2ccccc21.[I-]
InChIInChI=1S/C22H17ClNO.HI/c1-24-19(10-9-16-5-2-3-8-21(16)24)11-12-20-13-14-22(25-20)17-6-4-7-18(23)15-17;/h2-15H,1H3;1H/q+1;/p-1/b12-11+;
InChIKeyLSOPLKJNKWZXMX-CALJPSDSSA-M
MW473.74 g/mol
LogP2.75
Rot. Bonds3

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

2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide (PubChem CID 44567388) has the molecular formula C22H17ClINO and a molecular weight of 473.74 g/mol. Its IUPAC name is 2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide
PubChem CID44567388
Molecular FormulaC22H17ClINO
Molecular Weight473.74 g/mol
Exact Mass473.00
IUPAC Name2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide
SMILESC[n+]1c(/C=C/c2ccc(-c3cccc(Cl)c3)o2)ccc2ccccc21.[I-]
InChIInChI=1S/C22H17ClNO.HI/c1-24-19(10-9-16-5-2-3-8-21(16)24)11-12-20-13-14-22(25-20)17-6-4-7-18(23)15-17;/h2-15H,1H3;1H/q+1;/p-1/b12-11+;
InChIKeyLSOPLKJNKWZXMX-CALJPSDSSA-M
XLogP2.75
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.74
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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-methylquinolin-1-ium iodide?
The IUPAC name of 2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide (CID 44567388) is 2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide?
The canonical SMILES for 2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide is C[n+]1c(/C=C/c2ccc(-c3cccc(Cl)c3)o2)ccc2ccccc21.[I-].
What is the InChIKey of 2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide?
The InChIKey is LSOPLKJNKWZXMX-CALJPSDSSA-M. The full InChI is InChI=1S/C22H17ClNO.HI/c1-24-19(10-9-16-5-2-3-8-21(16)24)11-12-20-13-14-22(25-20)17-6-4-7-18(23)15-17;/h2-15H,1H3;1H/q+1;/p-1/b12-11+;.
What are the key properties of 2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide?
2-[(E)-2-[5-(3-chlorophenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide has a molecular weight of 473.74 g/mol, XLogP of 2.75, 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-methylquinolin-1-ium iodide is sourced from PubChem (CID 44567388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).