1-(5-acetyl-2,6-dimethyl-1-phenylpyridin-1-ium-3-yl)ethanone

C17H18NO2+ — CID 15460808

IUPAC1-(5-acetyl-2,6-dimethyl-1-phenylpyridin-1-ium-3-yl)ethanone
SMILESCC(=O)c1cc(C(C)=O)c(C)[n+](-c2ccccc2)c1C
InChIInChI=1S/C17H18NO2/c1-11-16(13(3)19)10-17(14(4)20)12(2)18(11)15-8-6-5-7-9-15/h5-10H,1-4H3/q+1
InChIKeyFHNJNXJTAINZQX-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.99
Rot. Bonds3

About 1-(5-acetyl-2,6-dimethyl-1-phenylpyridin-1-ium-3-yl)ethanone

1-(5-acetyl-2,6-dimethyl-1-phenylpyridin-1-ium-3-yl)ethanone (PubChem CID 15460808) has the molecular formula C17H18NO2+ and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-(5-acetyl-2,6-dimethyl-1-phenylpyridin-1-ium-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-acetyl-2,6-dimethyl-1-phenylpyridin-1-ium-3-yl)ethanone
PubChem CID15460808
Molecular FormulaC17H18NO2+
Molecular Weight268.34 g/mol
Exact Mass268.13
IUPAC Name1-(5-acetyl-2,6-dimethyl-1-phenylpyridin-1-ium-3-yl)ethanone
SMILESCC(=O)c1cc(C(C)=O)c(C)[n+](-c2ccccc2)c1C
InChIInChI=1S/C17H18NO2/c1-11-16(13(3)19)10-17(14(4)20)12(2)18(11)15-8-6-5-7-9-15/h5-10H,1-4H3/q+1
InChIKeyFHNJNXJTAINZQX-UHFFFAOYSA-N
XLogP2.99
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.99
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

carbanide;1-(2-methylphenyl)ethanone;tris(yttrium)
CID 160605653
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CID 13300196
1-[2-methyl-4-(4-phenylphenyl)phenyl]ethanone
CID 20716213
ethane;1-(2-methylphenyl)ethanone
CID 91374073
acetic acid;ethane;toluene;yttrium
CID 158410874
1-(2-methylphenyl)ethanone;1-phenylethanone
CID 160893925
1-(3-ethylazulen-1-yl)ethanone
CID 15255142
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
acetaldehyde;1-(2-acetylphenyl)ethanone
CID 159210458
bis(1-(2-hydroxyphenyl)ethanone);zirconium
CID 87865139

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-2,6-dimethyl-1-phenylpyridin-1-ium-3-yl)ethanone?
The IUPAC name of 1-(5-acetyl-2,6-dimethyl-1-phenylpyridin-1-ium-3-yl)ethanone (CID 15460808) is 1-(5-acetyl-2,6-dimethyl-1-phenylpyridin-1-ium-3-yl)ethanone.
What is the SMILES notation for 1-(5-acetyl-2,6-dimethyl-1-phenylpyridin-1-ium-3-yl)ethanone?
The canonical SMILES for 1-(5-acetyl-2,6-dimethyl-1-phenylpyridin-1-ium-3-yl)ethanone is CC(=O)c1cc(C(C)=O)c(C)[n+](-c2ccccc2)c1C.
What is the InChIKey of 1-(5-acetyl-2,6-dimethyl-1-phenylpyridin-1-ium-3-yl)ethanone?
The InChIKey is FHNJNXJTAINZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NO2/c1-11-16(13(3)19)10-17(14(4)20)12(2)18(11)15-8-6-5-7-9-15/h5-10H,1-4H3/q+1.
What are the key properties of 1-(5-acetyl-2,6-dimethyl-1-phenylpyridin-1-ium-3-yl)ethanone?
1-(5-acetyl-2,6-dimethyl-1-phenylpyridin-1-ium-3-yl)ethanone has a molecular weight of 268.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-2,6-dimethyl-1-phenylpyridin-1-ium-3-yl)ethanone is sourced from PubChem (CID 15460808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).