2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium

C22H21FNO+ — CID 153464728

IUPAC2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c2oc2cc(F)cc(C)c23)[n+](C)cc1C
InChIInChI=1S/C22H21FNO/c1-12-6-7-17-20-14(3)8-16(23)10-19(20)25-22(17)21(12)18-9-13(2)15(4)11-24(18)5/h6-11H,1-5H3/q+1
InChIKeySLBPGLZUSXEJPU-UHFFFAOYSA-N
MW334.41 g/mol
LogP5.45
Rot. Bonds1

About 2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium

2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium (PubChem CID 153464728) has the molecular formula C22H21FNO+ and a molecular weight of 334.41 g/mol. Its IUPAC name is 2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
PubChem CID153464728
Molecular FormulaC22H21FNO+
Molecular Weight334.41 g/mol
Exact Mass334.16
IUPAC Name2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c2oc2cc(F)cc(C)c23)[n+](C)cc1C
InChIInChI=1S/C22H21FNO/c1-12-6-7-17-20-14(3)8-16(23)10-19(20)25-22(17)21(12)18-9-13(2)15(4)11-24(18)5/h6-11H,1-5H3/q+1
InChIKeySLBPGLZUSXEJPU-UHFFFAOYSA-N
XLogP5.45
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.41
LogP ≤ 55.45
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

2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 153464385
1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 168730919
5-fluoro-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159857293
2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 153464606
2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 177273062
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 169077031
2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 158855776
6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile
CID 164778803
2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium
CID 158757857
16-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-9,14-dioxa-4-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 159507953
1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 176822804
2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium
CID 166038269

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium?
The IUPAC name of 2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium (CID 153464728) is 2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium.
What is the SMILES notation for 2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium?
The canonical SMILES for 2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium is Cc1cc(-c2c(C)ccc3c2oc2cc(F)cc(C)c23)[n+](C)cc1C.
What is the InChIKey of 2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium?
The InChIKey is SLBPGLZUSXEJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FNO/c1-12-6-7-17-20-14(3)8-16(23)10-19(20)25-22(17)21(12)18-9-13(2)15(4)11-24(18)5/h6-11H,1-5H3/q+1.
What are the key properties of 2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium?
2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium has a molecular weight of 334.41 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium is sourced from PubChem (CID 153464728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).