2-(2-methylpyridin-1-ium-1-yl)-1-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]ethanone dibromide

C22H22Br2N2O2 — CID 3047914

IUPAC2-(2-methylpyridin-1-ium-1-yl)-1-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]ethanone dibromide
SMILESCc1cccc[n+]1CC(=O)c1ccc(C(=O)C[n+]2ccccc2C)cc1.[Br-].[Br-]
InChIInChI=1S/C22H22N2O2.2BrH/c1-17-7-3-5-13-23(17)15-21(25)19-9-11-20(12-10-19)22(26)16-24-14-6-4-8-18(24)2;;/h3-14H,15-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyYVIJDTQFILNREW-UHFFFAOYSA-L
MW506.24 g/mol
LogP-3.35
Rot. Bonds6

About 2-(2-methylpyridin-1-ium-1-yl)-1-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]ethanone dibromide

2-(2-methylpyridin-1-ium-1-yl)-1-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]ethanone dibromide (PubChem CID 3047914) has the molecular formula C22H22Br2N2O2 and a molecular weight of 506.24 g/mol. Its IUPAC name is 2-(2-methylpyridin-1-ium-1-yl)-1-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]ethanone dibromide.

Molecular Properties

Compound Name2-(2-methylpyridin-1-ium-1-yl)-1-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]ethanone dibromide
PubChem CID3047914
Molecular FormulaC22H22Br2N2O2
Molecular Weight506.24 g/mol
Exact Mass504.00
IUPAC Name2-(2-methylpyridin-1-ium-1-yl)-1-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]ethanone dibromide
SMILESCc1cccc[n+]1CC(=O)c1ccc(C(=O)C[n+]2ccccc2C)cc1.[Br-].[Br-]
InChIInChI=1S/C22H22N2O2.2BrH/c1-17-7-3-5-13-23(17)15-21(25)19-9-11-20(12-10-19)22(26)16-24-14-6-4-8-18(24)2;;/h3-14H,15-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyYVIJDTQFILNREW-UHFFFAOYSA-L
XLogP-3.35
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.24
LogP ≤ 5-3.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(2-methylpyridin-1-ium-1-yl)-1-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]ethanone dibromide?
The IUPAC name of 2-(2-methylpyridin-1-ium-1-yl)-1-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]ethanone dibromide (CID 3047914) is 2-(2-methylpyridin-1-ium-1-yl)-1-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]ethanone dibromide.
What is the SMILES notation for 2-(2-methylpyridin-1-ium-1-yl)-1-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]ethanone dibromide?
The canonical SMILES for 2-(2-methylpyridin-1-ium-1-yl)-1-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]ethanone dibromide is Cc1cccc[n+]1CC(=O)c1ccc(C(=O)C[n+]2ccccc2C)cc1.[Br-].[Br-].
What is the InChIKey of 2-(2-methylpyridin-1-ium-1-yl)-1-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]ethanone dibromide?
The InChIKey is YVIJDTQFILNREW-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H22N2O2.2BrH/c1-17-7-3-5-13-23(17)15-21(25)19-9-11-20(12-10-19)22(26)16-24-14-6-4-8-18(24)2;;/h3-14H,15-16H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-(2-methylpyridin-1-ium-1-yl)-1-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]ethanone dibromide?
2-(2-methylpyridin-1-ium-1-yl)-1-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]ethanone dibromide has a molecular weight of 506.24 g/mol, XLogP of -3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyridin-1-ium-1-yl)-1-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]ethanone dibromide is sourced from PubChem (CID 3047914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).