4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolin-1-ium

C18H15FN+ — CID 753602

IUPAC4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolin-1-ium
SMILESC[n+]1ccc(/C=C/c2ccccc2F)c2ccccc21
InChIInChI=1S/C18H15FN/c1-20-13-12-14(16-7-3-5-9-18(16)20)10-11-15-6-2-4-8-17(15)19/h2-13H,1H3/q+1/b11-10+
InChIKeyOQNJPNLTJAXZJC-ZHACJKMWSA-N
MW264.32 g/mol
LogP3.97
Rot. Bonds2

About 4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolin-1-ium

4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolin-1-ium (PubChem CID 753602) has the molecular formula C18H15FN+ and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolin-1-ium.

Molecular Properties

Compound Name4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolin-1-ium
PubChem CID753602
Molecular FormulaC18H15FN+
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolin-1-ium
SMILESC[n+]1ccc(/C=C/c2ccccc2F)c2ccccc21
InChIInChI=1S/C18H15FN/c1-20-13-12-14(16-7-3-5-9-18(16)20)10-11-15-6-2-4-8-17(15)19/h2-13H,1H3/q+1/b11-10+
InChIKeyOQNJPNLTJAXZJC-ZHACJKMWSA-N
XLogP3.97
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolin-1-ium?
The IUPAC name of 4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolin-1-ium (CID 753602) is 4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolin-1-ium.
What is the SMILES notation for 4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolin-1-ium?
The canonical SMILES for 4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolin-1-ium is C[n+]1ccc(/C=C/c2ccccc2F)c2ccccc21.
What is the InChIKey of 4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolin-1-ium?
The InChIKey is OQNJPNLTJAXZJC-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H15FN/c1-20-13-12-14(16-7-3-5-9-18(16)20)10-11-15-6-2-4-8-17(15)19/h2-13H,1H3/q+1/b11-10+.
What are the key properties of 4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolin-1-ium?
4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolin-1-ium has a molecular weight of 264.32 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2-fluorophenyl)ethenyl]-1-methylquinolin-1-ium is sourced from PubChem (CID 753602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).