2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide

C19H15Br2NO — CID 24747599

IUPAC2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
SMILESO=C(C[n+]1cccc(Br)c1)c1ccc(-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C19H15BrNO.BrH/c20-18-7-4-12-21(13-18)14-19(22)17-10-8-16(9-11-17)15-5-2-1-3-6-15;/h1-13H,14H2;1H/q+1;/p-1
InChIKeyXKJXQDMFLQXQOD-UHFFFAOYSA-M
MW433.14 g/mol
LogP1.29
Rot. Bonds4

About 2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide

2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide (PubChem CID 24747599) has the molecular formula C19H15Br2NO and a molecular weight of 433.14 g/mol. Its IUPAC name is 2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
PubChem CID24747599
Molecular FormulaC19H15Br2NO
Molecular Weight433.14 g/mol
Exact Mass430.95
IUPAC Name2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
SMILESO=C(C[n+]1cccc(Br)c1)c1ccc(-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C19H15BrNO.BrH/c20-18-7-4-12-21(13-18)14-19(22)17-10-8-16(9-11-17)15-5-2-1-3-6-15;/h1-13H,14H2;1H/q+1;/p-1
InChIKeyXKJXQDMFLQXQOD-UHFFFAOYSA-M
XLogP1.29
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.14
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
The IUPAC name of 2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide (CID 24747599) is 2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide.
What is the SMILES notation for 2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
The canonical SMILES for 2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide is O=C(C[n+]1cccc(Br)c1)c1ccc(-c2ccccc2)cc1.[Br-].
What is the InChIKey of 2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
The InChIKey is XKJXQDMFLQXQOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15BrNO.BrH/c20-18-7-4-12-21(13-18)14-19(22)17-10-8-16(9-11-17)15-5-2-1-3-6-15;/h1-13H,14H2;1H/q+1;/p-1.
What are the key properties of 2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide has a molecular weight of 433.14 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide is sourced from PubChem (CID 24747599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).