1-ethyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-1-ium iodide

C20H20INO — CID 14889101

IUPAC1-ethyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-1-ium iodide
SMILESCC[n+]1c(/C=C/c2ccc(OC)cc2)ccc2ccccc21.[I-]
InChIInChI=1S/C20H20NO.HI/c1-3-21-18(13-11-17-6-4-5-7-20(17)21)12-8-16-9-14-19(22-2)15-10-16;/h4-15H,3H2,1-2H3;1H/q+1;/p-1/b12-8+;
InChIKeyDGBHXBCHQHTSIN-MXZHIVQLSA-M
MW417.29 g/mol
LogP1.33
Rot. Bonds4

About 1-ethyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-1-ium iodide

1-ethyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-1-ium iodide (PubChem CID 14889101) has the molecular formula C20H20INO and a molecular weight of 417.29 g/mol. Its IUPAC name is 1-ethyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-1-ium iodide.

Molecular Properties

Compound Name1-ethyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-1-ium iodide
PubChem CID14889101
Molecular FormulaC20H20INO
Molecular Weight417.29 g/mol
Exact Mass417.06
IUPAC Name1-ethyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-1-ium iodide
SMILESCC[n+]1c(/C=C/c2ccc(OC)cc2)ccc2ccccc21.[I-]
InChIInChI=1S/C20H20NO.HI/c1-3-21-18(13-11-17-6-4-5-7-20(17)21)12-8-16-9-14-19(22-2)15-10-16;/h4-15H,3H2,1-2H3;1H/q+1;/p-1/b12-8+;
InChIKeyDGBHXBCHQHTSIN-MXZHIVQLSA-M
XLogP1.33
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 51.33
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 1-ethyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-1-ium iodide?
The IUPAC name of 1-ethyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-1-ium iodide (CID 14889101) is 1-ethyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-1-ium iodide.
What is the SMILES notation for 1-ethyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-1-ium iodide?
The canonical SMILES for 1-ethyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-1-ium iodide is CC[n+]1c(/C=C/c2ccc(OC)cc2)ccc2ccccc21.[I-].
What is the InChIKey of 1-ethyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-1-ium iodide?
The InChIKey is DGBHXBCHQHTSIN-MXZHIVQLSA-M. The full InChI is InChI=1S/C20H20NO.HI/c1-3-21-18(13-11-17-6-4-5-7-20(17)21)12-8-16-9-14-19(22-2)15-10-16;/h4-15H,3H2,1-2H3;1H/q+1;/p-1/b12-8+;.
What are the key properties of 1-ethyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-1-ium iodide?
1-ethyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-1-ium iodide has a molecular weight of 417.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-1-ium iodide is sourced from PubChem (CID 14889101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).