4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde

C20H18NO+ — CID 54378783

IUPAC4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde
SMILESCC[n+]1c(C=Cc2ccc(C=O)cc2)ccc2ccccc21
InChIInChI=1S/C20H18NO/c1-2-21-19(14-12-18-5-3-4-6-20(18)21)13-11-16-7-9-17(15-22)10-8-16/h3-15H,2H2,1H3/q+1
InChIKeyUYLFDGWVBBDGSS-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.13
Rot. Bonds4

About 4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde

4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde (PubChem CID 54378783) has the molecular formula C20H18NO+ and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde
PubChem CID54378783
Molecular FormulaC20H18NO+
Molecular Weight288.37 g/mol
Exact Mass288.14
IUPAC Name4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde
SMILESCC[n+]1c(C=Cc2ccc(C=O)cc2)ccc2ccccc21
InChIInChI=1S/C20H18NO/c1-2-21-19(14-12-18-5-3-4-6-20(18)21)13-11-16-7-9-17(15-22)10-8-16/h3-15H,2H2,1H3/q+1
InChIKeyUYLFDGWVBBDGSS-UHFFFAOYSA-N
XLogP4.13
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde?
The IUPAC name of 4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde (CID 54378783) is 4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde.
What is the SMILES notation for 4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde?
The canonical SMILES for 4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde is CC[n+]1c(C=Cc2ccc(C=O)cc2)ccc2ccccc21.
What is the InChIKey of 4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde?
The InChIKey is UYLFDGWVBBDGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18NO/c1-2-21-19(14-12-18-5-3-4-6-20(18)21)13-11-16-7-9-17(15-22)10-8-16/h3-15H,2H2,1H3/q+1.
What are the key properties of 4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde?
4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde has a molecular weight of 288.37 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde is sourced from PubChem (CID 54378783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).