4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride

C20H17Cl2NO — CID 10832214

IUPAC4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride
SMILESOc1ccc(/C=C/c2cc[n+](Cc3cccc(Cl)c3)cc2)cc1.[Cl-]
InChIInChI=1S/C20H16ClNO.ClH/c21-19-3-1-2-18(14-19)15-22-12-10-17(11-13-22)5-4-16-6-8-20(23)9-7-16;/h1-14H,15H2;1H
InChIKeyDAMACVHBMKJELL-UHFFFAOYSA-N
MW358.27 g/mol
LogP1.56
Rot. Bonds4

About 4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride

4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride (PubChem CID 10832214) has the molecular formula C20H17Cl2NO and a molecular weight of 358.27 g/mol. Its IUPAC name is 4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride.

Molecular Properties

Compound Name4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride
PubChem CID10832214
Molecular FormulaC20H17Cl2NO
Molecular Weight358.27 g/mol
Exact Mass357.07
IUPAC Name4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride
SMILESOc1ccc(/C=C/c2cc[n+](Cc3cccc(Cl)c3)cc2)cc1.[Cl-]
InChIInChI=1S/C20H16ClNO.ClH/c21-19-3-1-2-18(14-19)15-22-12-10-17(11-13-22)5-4-16-6-8-20(23)9-7-16;/h1-14H,15H2;1H
InChIKeyDAMACVHBMKJELL-UHFFFAOYSA-N
XLogP1.56
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride?
The IUPAC name of 4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride (CID 10832214) is 4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride.
What is the SMILES notation for 4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride?
The canonical SMILES for 4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride is Oc1ccc(/C=C/c2cc[n+](Cc3cccc(Cl)c3)cc2)cc1.[Cl-].
What is the InChIKey of 4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride?
The InChIKey is DAMACVHBMKJELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO.ClH/c21-19-3-1-2-18(14-19)15-22-12-10-17(11-13-22)5-4-16-6-8-20(23)9-7-16;/h1-14H,15H2;1H.
What are the key properties of 4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride?
4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride has a molecular weight of 358.27 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride is sourced from PubChem (CID 10832214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).