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

C21H20BrNO — CID 2847950

IUPAC2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide
SMILESCc1cc[n+](C(C)C(=O)c2ccc(-c3ccccc3)cc2)cc1.[Br-]
InChIInChI=1S/C21H20NO.BrH/c1-16-12-14-22(15-13-16)17(2)21(23)20-10-8-19(9-11-20)18-6-4-3-5-7-18;/h3-15,17H,1-2H3;1H/q+1;/p-1
InChIKeyNHXZUHRIGCSISN-UHFFFAOYSA-M
MW382.30 g/mol
LogP1.40
Rot. Bonds4

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

2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide (PubChem CID 2847950) has the molecular formula C21H20BrNO and a molecular weight of 382.30 g/mol. Its IUPAC name is 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide.

Molecular Properties

Compound Name2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide
PubChem CID2847950
Molecular FormulaC21H20BrNO
Molecular Weight382.30 g/mol
Exact Mass381.07
IUPAC Name2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide
SMILESCc1cc[n+](C(C)C(=O)c2ccc(-c3ccccc3)cc2)cc1.[Br-]
InChIInChI=1S/C21H20NO.BrH/c1-16-12-14-22(15-13-16)17(2)21(23)20-10-8-19(9-11-20)18-6-4-3-5-7-18;/h3-15,17H,1-2H3;1H/q+1;/p-1
InChIKeyNHXZUHRIGCSISN-UHFFFAOYSA-M
XLogP1.40
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 51.40
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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Related Compounds

4-Benzoylpyridine
CID 26731
Phenyl-3-pyridinylmethanone
CID 21540
2-Benzoylpyridine
CID 7038
(4-Fluorophenyl)(pyridin-4-yl)methanone
CID 7023019
N-(4'-fluorobutyrophenone)-4-(4-chlorophenyl)pyridinium
CID 9975463
2-Isoquinolinium-2-yl-1-phenylethan-1-one bromide
CID 2794851
1-Isoquinolinyl phenyl ketone
CID 280081
2-Phenyl-1-(pyridin-2-yl)ethan-1-one
CID 256073
1-Phenyl-2-(4-pyridinyl)ethanone
CID 287104
2-(25-Isoquinolin-2-yl)-1-(3-phenanthryl)ethanone
CID 411668
2-Acetyl-4-isopropylpyridine
CID 529345
N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-phenylbenzamide
CID 56597953

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide?
The IUPAC name of 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide (CID 2847950) is 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide.
What is the SMILES notation for 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide?
The canonical SMILES for 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide is Cc1cc[n+](C(C)C(=O)c2ccc(-c3ccccc3)cc2)cc1.[Br-].
What is the InChIKey of 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide?
The InChIKey is NHXZUHRIGCSISN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20NO.BrH/c1-16-12-14-22(15-13-16)17(2)21(23)20-10-8-19(9-11-20)18-6-4-3-5-7-18;/h3-15,17H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide?
2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide has a molecular weight of 382.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one bromide is sourced from PubChem (CID 2847950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).