2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide

C22H24INO3 — CID 70577732

IUPAC2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide
SMILESCOC(COc1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1)OC.[I-]
InChIInChI=1S/C22H24NO3.HI/c1-23-19(13-11-18-6-4-5-7-21(18)23)12-8-17-9-14-20(15-10-17)26-16-22(24-2)25-3;/h4-15,22H,16H2,1-3H3;1H/q+1;/p-1
InChIKeyAVBSTNJSMHTZCU-UHFFFAOYSA-M
MW477.34 g/mol
LogP0.84
Rot. Bonds7

About 2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide

2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide (PubChem CID 70577732) has the molecular formula C22H24INO3 and a molecular weight of 477.34 g/mol. Its IUPAC name is 2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide.

Molecular Properties

Compound Name2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide
PubChem CID70577732
Molecular FormulaC22H24INO3
Molecular Weight477.34 g/mol
Exact Mass477.08
IUPAC Name2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide
SMILESCOC(COc1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1)OC.[I-]
InChIInChI=1S/C22H24NO3.HI/c1-23-19(13-11-18-6-4-5-7-21(18)23)12-8-17-9-14-20(15-10-17)26-16-22(24-2)25-3;/h4-15,22H,16H2,1-3H3;1H/q+1;/p-1
InChIKeyAVBSTNJSMHTZCU-UHFFFAOYSA-M
XLogP0.84
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide?
The IUPAC name of 2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide (CID 70577732) is 2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide.
What is the SMILES notation for 2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide?
The canonical SMILES for 2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide is COC(COc1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1)OC.[I-].
What is the InChIKey of 2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide?
The InChIKey is AVBSTNJSMHTZCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24NO3.HI/c1-23-19(13-11-18-6-4-5-7-21(18)23)12-8-17-9-14-20(15-10-17)26-16-22(24-2)25-3;/h4-15,22H,16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide?
2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide has a molecular weight of 477.34 g/mol, XLogP of 0.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide is sourced from PubChem (CID 70577732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).