2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide

C23H19ClINO2 — CID 44567442

IUPAC2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide
SMILESCOc1ccc(-c2ccc(/C=C/c3ccc4ccccc4[n+]3C)o2)cc1Cl.[I-]
InChIInChI=1S/C23H19ClNO2.HI/c1-25-18(9-7-16-5-3-4-6-21(16)25)10-11-19-12-14-22(27-19)17-8-13-23(26-2)20(24)15-17;/h3-15H,1-2H3;1H/q+1;/p-1/b11-10+;
InChIKeyVNSCIFBQDLTSGV-ASTDGNLGSA-M
MW503.77 g/mol
LogP2.76
Rot. Bonds4

About 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide

2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide (PubChem CID 44567442) has the molecular formula C23H19ClINO2 and a molecular weight of 503.77 g/mol. Its IUPAC name is 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide
PubChem CID44567442
Molecular FormulaC23H19ClINO2
Molecular Weight503.77 g/mol
Exact Mass503.01
IUPAC Name2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide
SMILESCOc1ccc(-c2ccc(/C=C/c3ccc4ccccc4[n+]3C)o2)cc1Cl.[I-]
InChIInChI=1S/C23H19ClNO2.HI/c1-25-18(9-7-16-5-3-4-6-21(16)25)10-11-19-12-14-22(27-19)17-8-13-23(26-2)20(24)15-17;/h3-15H,1-2H3;1H/q+1;/p-1/b11-10+;
InChIKeyVNSCIFBQDLTSGV-ASTDGNLGSA-M
XLogP2.76
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.77
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide?
The IUPAC name of 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide (CID 44567442) is 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide?
The canonical SMILES for 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide is COc1ccc(-c2ccc(/C=C/c3ccc4ccccc4[n+]3C)o2)cc1Cl.[I-].
What is the InChIKey of 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide?
The InChIKey is VNSCIFBQDLTSGV-ASTDGNLGSA-M. The full InChI is InChI=1S/C23H19ClNO2.HI/c1-25-18(9-7-16-5-3-4-6-21(16)25)10-11-19-12-14-22(27-19)17-8-13-23(26-2)20(24)15-17;/h3-15H,1-2H3;1H/q+1;/p-1/b11-10+;.
What are the key properties of 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide?
2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide has a molecular weight of 503.77 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide is sourced from PubChem (CID 44567442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).