2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide

C19H14Br3NO — CID 2847026

IUPAC2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
SMILESO=C(C[n+]1cc(Br)cc(Br)c1)c1ccc(-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C19H14Br2NO.BrH/c20-17-10-18(21)12-22(11-17)13-19(23)16-8-6-15(7-9-16)14-4-2-1-3-5-14;/h1-12H,13H2;1H/q+1;/p-1
InChIKeySESKQDJTCZRFKF-UHFFFAOYSA-M
MW512.04 g/mol
LogP2.05
Rot. Bonds4

About 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide

2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide (PubChem CID 2847026) has the molecular formula C19H14Br3NO and a molecular weight of 512.04 g/mol. Its IUPAC name is 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
PubChem CID2847026
Molecular FormulaC19H14Br3NO
Molecular Weight512.04 g/mol
Exact Mass508.86
IUPAC Name2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
SMILESO=C(C[n+]1cc(Br)cc(Br)c1)c1ccc(-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C19H14Br2NO.BrH/c20-17-10-18(21)12-22(11-17)13-19(23)16-8-6-15(7-9-16)14-4-2-1-3-5-14;/h1-12H,13H2;1H/q+1;/p-1
InChIKeySESKQDJTCZRFKF-UHFFFAOYSA-M
XLogP2.05
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.04
LogP ≤ 52.05
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-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
The IUPAC name of 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide (CID 2847026) is 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide.
What is the SMILES notation for 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
The canonical SMILES for 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide is O=C(C[n+]1cc(Br)cc(Br)c1)c1ccc(-c2ccccc2)cc1.[Br-].
What is the InChIKey of 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
The InChIKey is SESKQDJTCZRFKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14Br2NO.BrH/c20-17-10-18(21)12-22(11-17)13-19(23)16-8-6-15(7-9-16)14-4-2-1-3-5-14;/h1-12H,13H2;1H/q+1;/p-1.
What are the key properties of 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide has a molecular weight of 512.04 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide is sourced from PubChem (CID 2847026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).