1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylpropan-1-one bromide

C20H18BrNO — CID 2847319

IUPAC1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylpropan-1-one bromide
SMILESCC(C(=O)c1ccc(-c2ccccc2)cc1)[n+]1ccccc1.[Br-]
InChIInChI=1S/C20H18NO.BrH/c1-16(21-14-6-3-7-15-21)20(22)19-12-10-18(11-13-19)17-8-4-2-5-9-17;/h2-16H,1H3;1H/q+1;/p-1
InChIKeyQLBWROVPYLAVLK-UHFFFAOYSA-M
MW368.27 g/mol
LogP1.09
Rot. Bonds4

About 1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylpropan-1-one bromide

1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylpropan-1-one bromide (PubChem CID 2847319) has the molecular formula C20H18BrNO and a molecular weight of 368.27 g/mol. Its IUPAC name is 1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylpropan-1-one bromide.

Molecular Properties

Compound Name1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylpropan-1-one bromide
PubChem CID2847319
Molecular FormulaC20H18BrNO
Molecular Weight368.27 g/mol
Exact Mass367.06
IUPAC Name1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylpropan-1-one bromide
SMILESCC(C(=O)c1ccc(-c2ccccc2)cc1)[n+]1ccccc1.[Br-]
InChIInChI=1S/C20H18NO.BrH/c1-16(21-14-6-3-7-15-21)20(22)19-12-10-18(11-13-19)17-8-4-2-5-9-17;/h2-16H,1H3;1H/q+1;/p-1
InChIKeyQLBWROVPYLAVLK-UHFFFAOYSA-M
XLogP1.09
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylpropan-1-one bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylpropan-1-one bromide?
The IUPAC name of 1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylpropan-1-one bromide (CID 2847319) is 1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylpropan-1-one bromide.
What is the SMILES notation for 1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylpropan-1-one bromide?
The canonical SMILES for 1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylpropan-1-one bromide is CC(C(=O)c1ccc(-c2ccccc2)cc1)[n+]1ccccc1.[Br-].
What is the InChIKey of 1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylpropan-1-one bromide?
The InChIKey is QLBWROVPYLAVLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18NO.BrH/c1-16(21-14-6-3-7-15-21)20(22)19-12-10-18(11-13-19)17-8-4-2-5-9-17;/h2-16H,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylpropan-1-one bromide?
1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylpropan-1-one bromide has a molecular weight of 368.27 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylpropan-1-one bromide is sourced from PubChem (CID 2847319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).