1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide

C19H17BrN2O — CID 172549292

IUPAC1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide
SMILESCC(C(=O)c1ccccc1)[n+]1ccccc1-c1ccccn1.[Br-]
InChIInChI=1S/C19H17N2O.BrH/c1-15(19(22)16-9-3-2-4-10-16)21-14-8-6-12-18(21)17-11-5-7-13-20-17;/h2-15H,1H3;1H/q+1;/p-1
InChIKeyPSIMMTADWCDANV-UHFFFAOYSA-M
MW369.26 g/mol
LogP0.48
Rot. Bonds4

About 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide

1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide (PubChem CID 172549292) has the molecular formula C19H17BrN2O and a molecular weight of 369.26 g/mol. Its IUPAC name is 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide.

Molecular Properties

Compound Name1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide
PubChem CID172549292
Molecular FormulaC19H17BrN2O
Molecular Weight369.26 g/mol
Exact Mass368.05
IUPAC Name1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide
SMILESCC(C(=O)c1ccccc1)[n+]1ccccc1-c1ccccn1.[Br-]
InChIInChI=1S/C19H17N2O.BrH/c1-15(19(22)16-9-3-2-4-10-16)21-14-8-6-12-18(21)17-11-5-7-13-20-17;/h2-15H,1H3;1H/q+1;/p-1
InChIKeyPSIMMTADWCDANV-UHFFFAOYSA-M
XLogP0.48
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 50.48
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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Related Compounds

1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone
CID 3566385
1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate
CID 14709348
2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide
CID 172549321
2-[methyl(2-pyridin-2-ylethyl)amino]-1-phenylpropan-1-one
CID 43228048
1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide
CID 51057758
2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 172549334
2-phenylpyridine;propan-2-one
CID 174845023
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
nickel;tris(2-pyridin-2-ylpyridine)
CID 76737267
1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide
CID 10254975
1-nonyl-2-pyridin-2-ylpyridin-1-ium bromide
CID 11726206
(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
CID 139063802

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide?
The IUPAC name of 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide (CID 172549292) is 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide.
What is the SMILES notation for 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide?
The canonical SMILES for 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide is CC(C(=O)c1ccccc1)[n+]1ccccc1-c1ccccn1.[Br-].
What is the InChIKey of 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide?
The InChIKey is PSIMMTADWCDANV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17N2O.BrH/c1-15(19(22)16-9-3-2-4-10-16)21-14-8-6-12-18(21)17-11-5-7-13-20-17;/h2-15H,1H3;1H/q+1;/p-1.
What are the key properties of 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide?
1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide has a molecular weight of 369.26 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one bromide is sourced from PubChem (CID 172549292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).