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

C17H18NO+ — CID 54040172

IUPAC4-[2-(1-propan-2-ylpyridin-1-ium-4-yl)ethenyl]benzaldehyde
SMILESCC(C)[n+]1ccc(C=Cc2ccc(C=O)cc2)cc1
InChIInChI=1S/C17H18NO/c1-14(2)18-11-9-16(10-12-18)4-3-15-5-7-17(13-19)8-6-15/h3-14H,1-2H3/q+1
InChIKeyLLTJSIAGGHELPX-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.54
Rot. Bonds4

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

4-[2-(1-propan-2-ylpyridin-1-ium-4-yl)ethenyl]benzaldehyde (PubChem CID 54040172) has the molecular formula C17H18NO+ and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-[2-(1-propan-2-ylpyridin-1-ium-4-yl)ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-(1-propan-2-ylpyridin-1-ium-4-yl)ethenyl]benzaldehyde
PubChem CID54040172
Molecular FormulaC17H18NO+
Molecular Weight252.34 g/mol
Exact Mass252.14
IUPAC Name4-[2-(1-propan-2-ylpyridin-1-ium-4-yl)ethenyl]benzaldehyde
SMILESCC(C)[n+]1ccc(C=Cc2ccc(C=O)cc2)cc1
InChIInChI=1S/C17H18NO/c1-14(2)18-11-9-16(10-12-18)4-3-15-5-7-17(13-19)8-6-15/h3-14H,1-2H3/q+1
InChIKeyLLTJSIAGGHELPX-UHFFFAOYSA-N
XLogP3.54
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-propan-2-ylpyridin-1-ium-4-yl)ethenyl]benzaldehyde?
The IUPAC name of 4-[2-(1-propan-2-ylpyridin-1-ium-4-yl)ethenyl]benzaldehyde (CID 54040172) is 4-[2-(1-propan-2-ylpyridin-1-ium-4-yl)ethenyl]benzaldehyde.
What is the SMILES notation for 4-[2-(1-propan-2-ylpyridin-1-ium-4-yl)ethenyl]benzaldehyde?
The canonical SMILES for 4-[2-(1-propan-2-ylpyridin-1-ium-4-yl)ethenyl]benzaldehyde is CC(C)[n+]1ccc(C=Cc2ccc(C=O)cc2)cc1.
What is the InChIKey of 4-[2-(1-propan-2-ylpyridin-1-ium-4-yl)ethenyl]benzaldehyde?
The InChIKey is LLTJSIAGGHELPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NO/c1-14(2)18-11-9-16(10-12-18)4-3-15-5-7-17(13-19)8-6-15/h3-14H,1-2H3/q+1.
What are the key properties of 4-[2-(1-propan-2-ylpyridin-1-ium-4-yl)ethenyl]benzaldehyde?
4-[2-(1-propan-2-ylpyridin-1-ium-4-yl)ethenyl]benzaldehyde has a molecular weight of 252.34 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-propan-2-ylpyridin-1-ium-4-yl)ethenyl]benzaldehyde is sourced from PubChem (CID 54040172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).