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

C22H19BrNO2+ — CID 22719854

IUPAC2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone
SMILESC[n+]1c(CC(=O)c2ccccc2)cccc1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H19BrNO2/c1-24-19(14-21(25)16-6-3-2-4-7-16)8-5-9-20(24)15-22(26)17-10-12-18(23)13-11-17/h2-13H,14-15H2,1H3/q+1
InChIKeyXSAAPRLGLXGHNI-UHFFFAOYSA-N
MW409.30 g/mol
LogP4.12
Rot. Bonds6

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

2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone (PubChem CID 22719854) has the molecular formula C22H19BrNO2+ and a molecular weight of 409.30 g/mol. Its IUPAC name is 2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone
PubChem CID22719854
Molecular FormulaC22H19BrNO2+
Molecular Weight409.30 g/mol
Exact Mass408.06
IUPAC Name2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone
SMILESC[n+]1c(CC(=O)c2ccccc2)cccc1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H19BrNO2/c1-24-19(14-21(25)16-6-3-2-4-7-16)8-5-9-20(24)15-22(26)17-10-12-18(23)13-11-17/h2-13H,14-15H2,1H3/q+1
InChIKeyXSAAPRLGLXGHNI-UHFFFAOYSA-N
XLogP4.12
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 54.12
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-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone?
The IUPAC name of 2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone (CID 22719854) is 2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone is C[n+]1c(CC(=O)c2ccccc2)cccc1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone?
The InChIKey is XSAAPRLGLXGHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrNO2/c1-24-19(14-21(25)16-6-3-2-4-7-16)8-5-9-20(24)15-22(26)17-10-12-18(23)13-11-17/h2-13H,14-15H2,1H3/q+1.
What are the key properties of 2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone?
2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone has a molecular weight of 409.30 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone is sourced from PubChem (CID 22719854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).