2-[4-[4-(2-oxo-2-pyridin-1-ium-1-ylethyl)phenyl]phenyl]-1-pyridin-1-ium-1-ylethanone dibromide

C26H22Br2N2O2 — CID 3048430

IUPAC2-[4-[4-(2-oxo-2-pyridin-1-ium-1-ylethyl)phenyl]phenyl]-1-pyridin-1-ium-1-ylethanone dibromide
SMILESO=C(Cc1ccc(-c2ccc(CC(=O)[n+]3ccccc3)cc2)cc1)[n+]1ccccc1.[Br-].[Br-]
InChIInChI=1S/C26H22N2O2.2BrH/c29-25(27-15-3-1-4-16-27)19-21-7-11-23(12-8-21)24-13-9-22(10-14-24)20-26(30)28-17-5-2-6-18-28;;/h1-18H,19-20H2;2*1H/q+2;;/p-2
InChIKeyXDNJTTAANQWANZ-UHFFFAOYSA-L
MW554.28 g/mol
LogP-2.30
Rot. Bonds5

About 2-[4-[4-(2-oxo-2-pyridin-1-ium-1-ylethyl)phenyl]phenyl]-1-pyridin-1-ium-1-ylethanone dibromide

2-[4-[4-(2-oxo-2-pyridin-1-ium-1-ylethyl)phenyl]phenyl]-1-pyridin-1-ium-1-ylethanone dibromide (PubChem CID 3048430) has the molecular formula C26H22Br2N2O2 and a molecular weight of 554.28 g/mol. Its IUPAC name is 2-[4-[4-(2-oxo-2-pyridin-1-ium-1-ylethyl)phenyl]phenyl]-1-pyridin-1-ium-1-ylethanone dibromide.

Molecular Properties

Compound Name2-[4-[4-(2-oxo-2-pyridin-1-ium-1-ylethyl)phenyl]phenyl]-1-pyridin-1-ium-1-ylethanone dibromide
PubChem CID3048430
Molecular FormulaC26H22Br2N2O2
Molecular Weight554.28 g/mol
Exact Mass552.00
IUPAC Name2-[4-[4-(2-oxo-2-pyridin-1-ium-1-ylethyl)phenyl]phenyl]-1-pyridin-1-ium-1-ylethanone dibromide
SMILESO=C(Cc1ccc(-c2ccc(CC(=O)[n+]3ccccc3)cc2)cc1)[n+]1ccccc1.[Br-].[Br-]
InChIInChI=1S/C26H22N2O2.2BrH/c29-25(27-15-3-1-4-16-27)19-21-7-11-23(12-8-21)24-13-9-22(10-14-24)20-26(30)28-17-5-2-6-18-28;;/h1-18H,19-20H2;2*1H/q+2;;/p-2
InChIKeyXDNJTTAANQWANZ-UHFFFAOYSA-L
XLogP-2.30
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.28
LogP ≤ 5-2.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', '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-[4-[4-(2-oxo-2-pyridin-1-ium-1-ylethyl)phenyl]phenyl]-1-pyridin-1-ium-1-ylethanone dibromide?
The IUPAC name of 2-[4-[4-(2-oxo-2-pyridin-1-ium-1-ylethyl)phenyl]phenyl]-1-pyridin-1-ium-1-ylethanone dibromide (CID 3048430) is 2-[4-[4-(2-oxo-2-pyridin-1-ium-1-ylethyl)phenyl]phenyl]-1-pyridin-1-ium-1-ylethanone dibromide.
What is the SMILES notation for 2-[4-[4-(2-oxo-2-pyridin-1-ium-1-ylethyl)phenyl]phenyl]-1-pyridin-1-ium-1-ylethanone dibromide?
The canonical SMILES for 2-[4-[4-(2-oxo-2-pyridin-1-ium-1-ylethyl)phenyl]phenyl]-1-pyridin-1-ium-1-ylethanone dibromide is O=C(Cc1ccc(-c2ccc(CC(=O)[n+]3ccccc3)cc2)cc1)[n+]1ccccc1.[Br-].[Br-].
What is the InChIKey of 2-[4-[4-(2-oxo-2-pyridin-1-ium-1-ylethyl)phenyl]phenyl]-1-pyridin-1-ium-1-ylethanone dibromide?
The InChIKey is XDNJTTAANQWANZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H22N2O2.2BrH/c29-25(27-15-3-1-4-16-27)19-21-7-11-23(12-8-21)24-13-9-22(10-14-24)20-26(30)28-17-5-2-6-18-28;;/h1-18H,19-20H2;2*1H/q+2;;/p-2.
What are the key properties of 2-[4-[4-(2-oxo-2-pyridin-1-ium-1-ylethyl)phenyl]phenyl]-1-pyridin-1-ium-1-ylethanone dibromide?
2-[4-[4-(2-oxo-2-pyridin-1-ium-1-ylethyl)phenyl]phenyl]-1-pyridin-1-ium-1-ylethanone dibromide has a molecular weight of 554.28 g/mol, XLogP of -2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-oxo-2-pyridin-1-ium-1-ylethyl)phenyl]phenyl]-1-pyridin-1-ium-1-ylethanone dibromide is sourced from PubChem (CID 3048430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).