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

C20H20NO+ — CID 3534352

IUPAC1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]quinolin-1-ium
SMILESCC[n+]1c(C=Cc2ccc(OC)cc2)ccc2ccccc21
InChIInChI=1S/C20H20NO/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/q+1
InChIKeyJQNFNPPIWROWFS-UHFFFAOYSA-N
MW290.39 g/mol
LogP4.33
Rot. Bonds4

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

1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]quinolin-1-ium (PubChem CID 3534352) has the molecular formula C20H20NO+ and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]quinolin-1-ium.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]quinolin-1-ium
PubChem CID3534352
Molecular FormulaC20H20NO+
Molecular Weight290.39 g/mol
Exact Mass290.15
IUPAC Name1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]quinolin-1-ium
SMILESCC[n+]1c(C=Cc2ccc(OC)cc2)ccc2ccccc21
InChIInChI=1S/C20H20NO/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/q+1
InChIKeyJQNFNPPIWROWFS-UHFFFAOYSA-N
XLogP4.33
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]quinolin-1-ium?
The IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]quinolin-1-ium (CID 3534352) is 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]quinolin-1-ium.
What is the SMILES notation for 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]quinolin-1-ium?
The canonical SMILES for 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]quinolin-1-ium is CC[n+]1c(C=Cc2ccc(OC)cc2)ccc2ccccc21.
What is the InChIKey of 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]quinolin-1-ium?
The InChIKey is JQNFNPPIWROWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20NO/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/q+1.
What are the key properties of 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]quinolin-1-ium?
1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]quinolin-1-ium has a molecular weight of 290.39 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]quinolin-1-ium is sourced from PubChem (CID 3534352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).