1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide

C22H24INO3 — CID 86160176

IUPAC1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide
SMILESCC[n+]1c(C=Cc2cc(OC)c(OC)cc2OC)ccc2ccccc21.[I-]
InChIInChI=1S/C22H24NO3.HI/c1-5-23-18(12-10-16-8-6-7-9-19(16)23)13-11-17-14-21(25-3)22(26-4)15-20(17)24-2;/h6-15H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyASTVDVROMNIPHF-UHFFFAOYSA-M
MW477.34 g/mol
LogP1.35
Rot. Bonds6

About 1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide

1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide (PubChem CID 86160176) has the molecular formula C22H24INO3 and a molecular weight of 477.34 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide
PubChem CID86160176
Molecular FormulaC22H24INO3
Molecular Weight477.34 g/mol
Exact Mass477.08
IUPAC Name1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide
SMILESCC[n+]1c(C=Cc2cc(OC)c(OC)cc2OC)ccc2ccccc21.[I-]
InChIInChI=1S/C22H24NO3.HI/c1-5-23-18(12-10-16-8-6-7-9-19(16)23)13-11-17-14-21(25-3)22(26-4)15-20(17)24-2;/h6-15H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyASTVDVROMNIPHF-UHFFFAOYSA-M
XLogP1.35
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide?
The IUPAC name of 1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide (CID 86160176) is 1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide.
What is the SMILES notation for 1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide?
The canonical SMILES for 1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide is CC[n+]1c(C=Cc2cc(OC)c(OC)cc2OC)ccc2ccccc21.[I-].
What is the InChIKey of 1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide?
The InChIKey is ASTVDVROMNIPHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24NO3.HI/c1-5-23-18(12-10-16-8-6-7-9-19(16)23)13-11-17-14-21(25-3)22(26-4)15-20(17)24-2;/h6-15H,5H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide?
1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide has a molecular weight of 477.34 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide is sourced from PubChem (CID 86160176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).