2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone

C26H20Cl2N2O3+2 — CID 4554764

IUPAC2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone
SMILESO=C(C[n+]1ccccc1Cl)c1ccc(Oc2ccc(C(=O)C[n+]3ccccc3Cl)cc2)cc1
InChIInChI=1S/C26H20Cl2N2O3/c27-25-5-1-3-15-29(25)17-23(31)19-7-11-21(12-8-19)33-22-13-9-20(10-14-22)24(32)18-30-16-4-2-6-26(30)28/h1-16H,17-18H2/q+2
InChIKeyUMUYZAKGOGTGPA-UHFFFAOYSA-N
MW479.36 g/mol
LogP5.13
Rot. Bonds8

About 2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone

2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone (PubChem CID 4554764) has the molecular formula C26H20Cl2N2O3+2 and a molecular weight of 479.36 g/mol. Its IUPAC name is 2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone.

Molecular Properties

Compound Name2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone
PubChem CID4554764
Molecular FormulaC26H20Cl2N2O3+2
Molecular Weight479.36 g/mol
Exact Mass478.08
IUPAC Name2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone
SMILESO=C(C[n+]1ccccc1Cl)c1ccc(Oc2ccc(C(=O)C[n+]3ccccc3Cl)cc2)cc1
InChIInChI=1S/C26H20Cl2N2O3/c27-25-5-1-3-15-29(25)17-23(31)19-7-11-21(12-8-19)33-22-13-9-20(10-14-22)24(32)18-30-16-4-2-6-26(30)28/h1-16H,17-18H2/q+2
InChIKeyUMUYZAKGOGTGPA-UHFFFAOYSA-N
XLogP5.13
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.36
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone?
The IUPAC name of 2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone (CID 4554764) is 2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone.
What is the SMILES notation for 2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone?
The canonical SMILES for 2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone is O=C(C[n+]1ccccc1Cl)c1ccc(Oc2ccc(C(=O)C[n+]3ccccc3Cl)cc2)cc1.
What is the InChIKey of 2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone?
The InChIKey is UMUYZAKGOGTGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O3/c27-25-5-1-3-15-29(25)17-23(31)19-7-11-21(12-8-19)33-22-13-9-20(10-14-22)24(32)18-30-16-4-2-6-26(30)28/h1-16H,17-18H2/q+2.
What are the key properties of 2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone?
2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone has a molecular weight of 479.36 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone is sourced from PubChem (CID 4554764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).