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

C18H20NO+ — CID 19765978

IUPAC4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde
SMILESCCCC[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1
InChIInChI=1S/C18H20NO/c1-2-3-12-19-13-10-17(11-14-19)5-4-16-6-8-18(15-20)9-7-16/h4-11,13-15H,2-3,12H2,1H3/q+1/b5-4+
InChIKeyOJIMFHWYSYKPGS-SNAWJCMRSA-N
MW266.36 g/mol
LogP3.76
Rot. Bonds6

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

4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde (PubChem CID 19765978) has the molecular formula C18H20NO+ and a molecular weight of 266.36 g/mol. Its IUPAC name is 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde
PubChem CID19765978
Molecular FormulaC18H20NO+
Molecular Weight266.36 g/mol
Exact Mass266.15
IUPAC Name4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde
SMILESCCCC[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1
InChIInChI=1S/C18H20NO/c1-2-3-12-19-13-10-17(11-14-19)5-4-16-6-8-18(15-20)9-7-16/h4-11,13-15H,2-3,12H2,1H3/q+1/b5-4+
InChIKeyOJIMFHWYSYKPGS-SNAWJCMRSA-N
XLogP3.76
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.76
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'}

Analyze 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 85447470
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 122579493
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride
CID 19871827
4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol
CID 76565841
N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809416
N,N-diethyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809410
1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420
1-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 143888878
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate
CID 70455978
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde?
The IUPAC name of 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde (CID 19765978) is 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde?
The canonical SMILES for 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde is CCCC[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1.
What is the InChIKey of 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde?
The InChIKey is OJIMFHWYSYKPGS-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H20NO/c1-2-3-12-19-13-10-17(11-14-19)5-4-16-6-8-18(15-20)9-7-16/h4-11,13-15H,2-3,12H2,1H3/q+1/b5-4+.
What are the key properties of 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde?
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde has a molecular weight of 266.36 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde is sourced from PubChem (CID 19765978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).