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

C20H17Br2NO — CID 24747980

IUPAC2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide
SMILESCC(C(=O)c1ccc(-c2ccccc2)cc1)[n+]1cccc(Br)c1.[Br-]
InChIInChI=1S/C20H17BrNO.BrH/c1-15(22-13-5-8-19(21)14-22)20(23)18-11-9-17(10-12-18)16-6-3-2-4-7-16;/h2-15H,1H3;1H/q+1;/p-1
InChIKeyZKWXITHRCCQRQB-UHFFFAOYSA-M
MW447.17 g/mol
LogP1.85
Rot. Bonds4

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

2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide (PubChem CID 24747980) has the molecular formula C20H17Br2NO and a molecular weight of 447.17 g/mol. Its IUPAC name is 2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide.

Molecular Properties

Compound Name2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide
PubChem CID24747980
Molecular FormulaC20H17Br2NO
Molecular Weight447.17 g/mol
Exact Mass444.97
IUPAC Name2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide
SMILESCC(C(=O)c1ccc(-c2ccccc2)cc1)[n+]1cccc(Br)c1.[Br-]
InChIInChI=1S/C20H17BrNO.BrH/c1-15(22-13-5-8-19(21)14-22)20(23)18-11-9-17(10-12-18)16-6-3-2-4-7-16;/h2-15H,1H3;1H/q+1;/p-1
InChIKeyZKWXITHRCCQRQB-UHFFFAOYSA-M
XLogP1.85
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.17
LogP ≤ 51.85
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)propan-1-one bromide?
The IUPAC name of 2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide (CID 24747980) is 2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide.
What is the SMILES notation for 2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide?
The canonical SMILES for 2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide is CC(C(=O)c1ccc(-c2ccccc2)cc1)[n+]1cccc(Br)c1.[Br-].
What is the InChIKey of 2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide?
The InChIKey is ZKWXITHRCCQRQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17BrNO.BrH/c1-15(22-13-5-8-19(21)14-22)20(23)18-11-9-17(10-12-18)16-6-3-2-4-7-16;/h2-15H,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide?
2-(3-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide has a molecular weight of 447.17 g/mol, XLogP of 1.85, 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)propan-1-one bromide is sourced from PubChem (CID 24747980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).