2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium

C23H23FNO+ — CID 152995746

IUPAC2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
SMILESCc1cc(C)c2c(oc3cc(F)ccc32)c1-c1cc(C(C)C)cc[n+]1C
InChIInChI=1S/C23H23FNO/c1-13(2)16-8-9-25(5)19(11-16)22-15(4)10-14(3)21-18-7-6-17(24)12-20(18)26-23(21)22/h6-13H,1-5H3/q+1
InChIKeyAXPBYPLFPMQHCE-UHFFFAOYSA-N
MW348.44 g/mol
LogP5.96
Rot. Bonds2

About 2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium

2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium (PubChem CID 152995746) has the molecular formula C23H23FNO+ and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
PubChem CID152995746
Molecular FormulaC23H23FNO+
Molecular Weight348.44 g/mol
Exact Mass348.18
IUPAC Name2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
SMILESCc1cc(C)c2c(oc3cc(F)ccc32)c1-c1cc(C(C)C)cc[n+]1C
InChIInChI=1S/C23H23FNO/c1-13(2)16-8-9-25(5)19(11-16)22-15(4)10-14(3)21-18-7-6-17(24)12-20(18)26-23(21)22/h6-13H,1-5H3/q+1
InChIKeyAXPBYPLFPMQHCE-UHFFFAOYSA-N
XLogP5.96
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.44
LogP ≤ 55.96
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-(1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 140813540
2-(7-fluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153464832
2,4-difluoro-5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464526
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium
CID 159292455
2,4,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140708262
2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153164988
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium
CID 164797279
2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153464844
1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 153464775
2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 153464375
8-(1,5-dimethylpyridin-1-ium-2-yl)-2,5,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,5,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,5,7-trimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 158896082
1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
CID 155648800

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium?
The IUPAC name of 2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium (CID 152995746) is 2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium?
The canonical SMILES for 2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium is Cc1cc(C)c2c(oc3cc(F)ccc32)c1-c1cc(C(C)C)cc[n+]1C.
What is the InChIKey of 2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium?
The InChIKey is AXPBYPLFPMQHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FNO/c1-13(2)16-8-9-25(5)19(11-16)22-15(4)10-14(3)21-18-7-6-17(24)12-20(18)26-23(21)22/h6-13H,1-5H3/q+1.
What are the key properties of 2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium?
2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium has a molecular weight of 348.44 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 152995746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).