4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride

C16H16ClNO2 — CID 19871827

IUPAC4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride
SMILESO=Cc1ccc(/C=C/c2cc[n+](CCO)cc2)cc1.[Cl-]
InChIInChI=1S/C16H16NO2.ClH/c18-12-11-17-9-7-15(8-10-17)2-1-14-3-5-16(13-19)6-4-14;/h1-10,13,18H,11-12H2;1H/q+1;/p-1/b2-1+;
InChIKeyXNKONQDITDQDQB-TYYBGVCCSA-M
MW289.76 g/mol
LogP-1.05
Rot. Bonds5

About 4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride

4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride (PubChem CID 19871827) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride.

Molecular Properties

Compound Name4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride
PubChem CID19871827
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride
SMILESO=Cc1ccc(/C=C/c2cc[n+](CCO)cc2)cc1.[Cl-]
InChIInChI=1S/C16H16NO2.ClH/c18-12-11-17-9-7-15(8-10-17)2-1-14-3-5-16(13-19)6-4-14;/h1-10,13,18H,11-12H2;1H/q+1;/p-1/b2-1+;
InChIKeyXNKONQDITDQDQB-TYYBGVCCSA-M
XLogP-1.05
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde
CID 19765978
2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 22450759
ethane-1,2-diol;4-fluorobenzaldehyde
CID 175223595
1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde
CID 143802150
methanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde
CID 143802149
4-[2-(1-propan-2-ylpyridin-1-ium-4-yl)ethenyl]benzaldehyde
CID 54040172
4-[2-[4-[bis(2-hydroxyethoxy)amino]phenyl]ethenyl]benzaldehyde
CID 173326260
4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 23568119
2-[4-[(E)-2-(4-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol
CID 88913748
2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 76595602
4-(hydroxymethyl)benzaldehyde;[4-(hydroxymethyl)phenyl]methanol
CID 157111710
1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 85447470

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride?
The IUPAC name of 4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride (CID 19871827) is 4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride.
What is the SMILES notation for 4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride?
The canonical SMILES for 4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride is O=Cc1ccc(/C=C/c2cc[n+](CCO)cc2)cc1.[Cl-].
What is the InChIKey of 4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride?
The InChIKey is XNKONQDITDQDQB-TYYBGVCCSA-M. The full InChI is InChI=1S/C16H16NO2.ClH/c18-12-11-17-9-7-15(8-10-17)2-1-14-3-5-16(13-19)6-4-14;/h1-10,13,18H,11-12H2;1H/q+1;/p-1/b2-1+;.
What are the key properties of 4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride?
4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride has a molecular weight of 289.76 g/mol, XLogP of -1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde chloride is sourced from PubChem (CID 19871827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).