1-[2-iodo-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridin-1-ium-1-yl]ethanone

C20H16IN2O+ — CID 171750449

IUPAC1-[2-iodo-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridin-1-ium-1-yl]ethanone
SMILESCC(=O)[n+]1cc(-c2cccnc2)cc(/C=C/c2ccccc2)c1I
InChIInChI=1S/C20H16IN2O/c1-15(24)23-14-19(18-8-5-11-22-13-18)12-17(20(23)21)10-9-16-6-3-2-4-7-16/h2-14H,1H3/q+1/b10-9+
InChIKeyWVLSSWJRVFONOV-MDZDMXLPSA-N
MW427.27 g/mol
LogP4.47
Rot. Bonds3

About 1-[2-iodo-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridin-1-ium-1-yl]ethanone

1-[2-iodo-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridin-1-ium-1-yl]ethanone (PubChem CID 171750449) has the molecular formula C20H16IN2O+ and a molecular weight of 427.27 g/mol. Its IUPAC name is 1-[2-iodo-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-iodo-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridin-1-ium-1-yl]ethanone
PubChem CID171750449
Molecular FormulaC20H16IN2O+
Molecular Weight427.27 g/mol
Exact Mass427.03
IUPAC Name1-[2-iodo-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridin-1-ium-1-yl]ethanone
SMILESCC(=O)[n+]1cc(-c2cccnc2)cc(/C=C/c2ccccc2)c1I
InChIInChI=1S/C20H16IN2O/c1-15(24)23-14-19(18-8-5-11-22-13-18)12-17(20(23)21)10-9-16-6-3-2-4-7-16/h2-14H,1H3/q+1/b10-9+
InChIKeyWVLSSWJRVFONOV-MDZDMXLPSA-N
XLogP4.47
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-iodo-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridin-1-ium-1-yl]ethanone?
The IUPAC name of 1-[2-iodo-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridin-1-ium-1-yl]ethanone (CID 171750449) is 1-[2-iodo-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[2-iodo-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[2-iodo-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridin-1-ium-1-yl]ethanone is CC(=O)[n+]1cc(-c2cccnc2)cc(/C=C/c2ccccc2)c1I.
What is the InChIKey of 1-[2-iodo-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridin-1-ium-1-yl]ethanone?
The InChIKey is WVLSSWJRVFONOV-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H16IN2O/c1-15(24)23-14-19(18-8-5-11-22-13-18)12-17(20(23)21)10-9-16-6-3-2-4-7-16/h2-14H,1H3/q+1/b10-9+.
What are the key properties of 1-[2-iodo-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridin-1-ium-1-yl]ethanone?
1-[2-iodo-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridin-1-ium-1-yl]ethanone has a molecular weight of 427.27 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-iodo-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridin-1-ium-1-yl]ethanone is sourced from PubChem (CID 171750449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).