2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide

C22H18BrNO — CID 17372803

IUPAC2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide
SMILESCc1cccc[n+]1CC(=O)c1ccc2c(ccc3ccccc32)c1.[Br-]
InChIInChI=1S/C22H18NO.BrH/c1-16-6-4-5-13-23(16)15-22(24)19-11-12-21-18(14-19)10-9-17-7-2-3-8-20(17)21;/h2-14H,15H2,1H3;1H/q+1;/p-1
InChIKeyHZDFIDBERCFFKH-UHFFFAOYSA-M
MW392.30 g/mol
LogP1.48
Rot. Bonds3

About 2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide

2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide (PubChem CID 17372803) has the molecular formula C22H18BrNO and a molecular weight of 392.30 g/mol. Its IUPAC name is 2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide.

Molecular Properties

Compound Name2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide
PubChem CID17372803
Molecular FormulaC22H18BrNO
Molecular Weight392.30 g/mol
Exact Mass391.06
IUPAC Name2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide
SMILESCc1cccc[n+]1CC(=O)c1ccc2c(ccc3ccccc32)c1.[Br-]
InChIInChI=1S/C22H18NO.BrH/c1-16-6-4-5-13-23(16)15-22(24)19-11-12-21-18(14-19)10-9-17-7-2-3-8-20(17)21;/h2-14H,15H2,1H3;1H/q+1;/p-1
InChIKeyHZDFIDBERCFFKH-UHFFFAOYSA-M
XLogP1.48
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
CID 45112216
1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
CID 14438050
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 3128667
1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287
1-(9H-fluoren-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126960798
1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959290
2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone
CID 4592778
1-(2,4-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 4150720
2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 4203223
2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide
CID 45053213
1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide
CID 51057758

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide?
The IUPAC name of 2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide (CID 17372803) is 2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide.
What is the SMILES notation for 2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide?
The canonical SMILES for 2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide is Cc1cccc[n+]1CC(=O)c1ccc2c(ccc3ccccc32)c1.[Br-].
What is the InChIKey of 2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide?
The InChIKey is HZDFIDBERCFFKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18NO.BrH/c1-16-6-4-5-13-23(16)15-22(24)19-11-12-21-18(14-19)10-9-17-7-2-3-8-20(17)21;/h2-14H,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide?
2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide has a molecular weight of 392.30 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide is sourced from PubChem (CID 17372803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).