2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide

C21H22INO2 — CID 24746870

IUPAC2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide
SMILESCC[n+]1c(/C=C/c2ccc(OC)c(OC)c2)ccc2ccccc21.[I-]
InChIInChI=1S/C21H22NO2.HI/c1-4-22-18(13-11-17-7-5-6-8-19(17)22)12-9-16-10-14-20(23-2)21(15-16)24-3;/h5-15H,4H2,1-3H3;1H/q+1;/p-1/b12-9+;
InChIKeyQUQVOSBXCLDQGE-NBYYMMLRSA-M
MW447.32 g/mol
LogP1.34
Rot. Bonds5

About 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide (PubChem CID 24746870) has the molecular formula C21H22INO2 and a molecular weight of 447.32 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide
PubChem CID24746870
Molecular FormulaC21H22INO2
Molecular Weight447.32 g/mol
Exact Mass447.07
IUPAC Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide
SMILESCC[n+]1c(/C=C/c2ccc(OC)c(OC)c2)ccc2ccccc21.[I-]
InChIInChI=1S/C21H22NO2.HI/c1-4-22-18(13-11-17-7-5-6-8-19(17)22)12-9-16-10-14-20(23-2)21(15-16)24-3;/h5-15H,4H2,1-3H3;1H/q+1;/p-1/b12-9+;
InChIKeyQUQVOSBXCLDQGE-NBYYMMLRSA-M
XLogP1.34
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 51.34
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-(3,4-dimethoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide?
The IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide (CID 24746870) is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide?
The canonical SMILES for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide is CC[n+]1c(/C=C/c2ccc(OC)c(OC)c2)ccc2ccccc21.[I-].
What is the InChIKey of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide?
The InChIKey is QUQVOSBXCLDQGE-NBYYMMLRSA-M. The full InChI is InChI=1S/C21H22NO2.HI/c1-4-22-18(13-11-17-7-5-6-8-19(17)22)12-9-16-10-14-20(23-2)21(15-16)24-3;/h5-15H,4H2,1-3H3;1H/q+1;/p-1/b12-9+;.
What are the key properties of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide?
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide has a molecular weight of 447.32 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylquinolin-1-ium iodide is sourced from PubChem (CID 24746870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).