2-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide

C20H19BrINO — CID 45489194

IUPAC2-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide
SMILESCC[n+]1c(/C=C/c2cc(Br)ccc2OC)ccc2ccccc21.[I-]
InChIInChI=1S/C20H19BrNO.HI/c1-3-22-18(11-8-15-6-4-5-7-19(15)22)12-9-16-14-17(21)10-13-20(16)23-2;/h4-14H,3H2,1-2H3;1H/q+1;/p-1/b12-9+;
InChIKeyDBXREORJMUUEPD-NBYYMMLRSA-M
MW496.19 g/mol
LogP2.09
Rot. Bonds4

About 2-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide

2-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide (PubChem CID 45489194) has the molecular formula C20H19BrINO and a molecular weight of 496.19 g/mol. Its IUPAC name is 2-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide
PubChem CID45489194
Molecular FormulaC20H19BrINO
Molecular Weight496.19 g/mol
Exact Mass494.97
IUPAC Name2-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide
SMILESCC[n+]1c(/C=C/c2cc(Br)ccc2OC)ccc2ccccc21.[I-]
InChIInChI=1S/C20H19BrNO.HI/c1-3-22-18(11-8-15-6-4-5-7-19(15)22)12-9-16-14-17(21)10-13-20(16)23-2;/h4-14H,3H2,1-2H3;1H/q+1;/p-1/b12-9+;
InChIKeyDBXREORJMUUEPD-NBYYMMLRSA-M
XLogP2.09
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.19
LogP ≤ 52.09
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-bromo-2-methoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide?
The IUPAC name of 2-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide (CID 45489194) is 2-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide?
The canonical SMILES for 2-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide is CC[n+]1c(/C=C/c2cc(Br)ccc2OC)ccc2ccccc21.[I-].
What is the InChIKey of 2-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide?
The InChIKey is DBXREORJMUUEPD-NBYYMMLRSA-M. The full InChI is InChI=1S/C20H19BrNO.HI/c1-3-22-18(11-8-15-6-4-5-7-19(15)22)12-9-16-14-17(21)10-13-20(16)23-2;/h4-14H,3H2,1-2H3;1H/q+1;/p-1/b12-9+;.
What are the key properties of 2-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide?
2-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide has a molecular weight of 496.19 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide is sourced from PubChem (CID 45489194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).