1-(4-phenylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide

C22H23BrNO+ — CID 126959018

IUPAC1-(4-phenylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.Cc1cc(C)[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1
InChIInChI=1S/C22H22NO.BrH/c1-16-13-17(2)23(18(3)14-16)15-22(24)21-11-9-20(10-12-21)19-7-5-4-6-8-19;/h4-14H,15H2,1-3H3;1H/q+1;
InChIKeyXPMYQIZZIGZAES-UHFFFAOYSA-N
MW397.34 g/mol
LogP5.03
Rot. Bonds4

About 1-(4-phenylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide

1-(4-phenylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide (PubChem CID 126959018) has the molecular formula C22H23BrNO+ and a molecular weight of 397.34 g/mol. Its IUPAC name is 1-(4-phenylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-phenylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide
PubChem CID126959018
Molecular FormulaC22H23BrNO+
Molecular Weight397.34 g/mol
Exact Mass396.10
IUPAC Name1-(4-phenylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.Cc1cc(C)[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1
InChIInChI=1S/C22H22NO.BrH/c1-16-13-17(2)23(18(3)14-16)15-22(24)21-11-9-20(10-12-21)19-7-5-4-6-8-19;/h4-14H,15H2,1-3H3;1H/q+1;
InChIKeyXPMYQIZZIGZAES-UHFFFAOYSA-N
XLogP5.03
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.34
LogP ≤ 55.03
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

1-(4-fluorophenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone
CID 5206342
2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone
CID 3881851
2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride
CID 126959342
2-[3-methyl-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-1-ium-1-yl]-1-phenylethanone bromide
CID 126475975
2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958246
2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone
CID 13212730
CID 162409088
CID 162409088
1-(4-phenylphenyl)-2-(tribromo-λ4-tellanyl)ethanone
CID 134926027
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462
1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
CID 14438050
2-(dimethylamino)-1-(4-phenylphenyl)ethanone
CID 768313
2-(dimethylamino)-1-(4-phenylphenyl)ethanone;hydrochloride
CID 117066734

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(4-phenylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide (CID 126959018) is 1-(4-phenylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(4-phenylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(4-phenylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide is Br.Cc1cc(C)[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1.
What is the InChIKey of 1-(4-phenylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide?
The InChIKey is XPMYQIZZIGZAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO.BrH/c1-16-13-17(2)23(18(3)14-16)15-22(24)21-11-9-20(10-12-21)19-7-5-4-6-8-19;/h4-14H,15H2,1-3H3;1H/q+1;.
What are the key properties of 1-(4-phenylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide?
1-(4-phenylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide has a molecular weight of 397.34 g/mol, XLogP of 5.03, 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-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 126959018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).