1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]ethanone

C22H18Br2NO2+ — CID 22719873

IUPAC1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]ethanone
SMILESC[n+]1c(CC(=O)c2ccc(Br)cc2)cccc1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H18Br2NO2/c1-25-19(13-21(26)15-5-9-17(23)10-6-15)3-2-4-20(25)14-22(27)16-7-11-18(24)12-8-16/h2-12H,13-14H2,1H3/q+1
InChIKeyJZYISSDXTYTVAL-UHFFFAOYSA-N
MW488.20 g/mol
LogP4.89
Rot. Bonds6

About 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]ethanone

1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]ethanone (PubChem CID 22719873) has the molecular formula C22H18Br2NO2+ and a molecular weight of 488.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]ethanone
PubChem CID22719873
Molecular FormulaC22H18Br2NO2+
Molecular Weight488.20 g/mol
Exact Mass485.97
IUPAC Name1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]ethanone
SMILESC[n+]1c(CC(=O)c2ccc(Br)cc2)cccc1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H18Br2NO2/c1-25-19(13-21(26)15-5-9-17(23)10-6-15)3-2-4-20(25)14-22(27)16-7-11-18(24)12-8-16/h2-12H,13-14H2,1H3/q+1
InChIKeyJZYISSDXTYTVAL-UHFFFAOYSA-N
XLogP4.89
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.20
LogP ≤ 54.89
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 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]ethanone (CID 22719873) is 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]ethanone is C[n+]1c(CC(=O)c2ccc(Br)cc2)cccc1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]ethanone?
The InChIKey is JZYISSDXTYTVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2NO2/c1-25-19(13-21(26)15-5-9-17(23)10-6-15)3-2-4-20(25)14-22(27)16-7-11-18(24)12-8-16/h2-12H,13-14H2,1H3/q+1.
What are the key properties of 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]ethanone?
1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]ethanone has a molecular weight of 488.20 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]ethanone is sourced from PubChem (CID 22719873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).