2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium

C23H23FNO+ — CID 153464296

IUPAC2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
SMILESCc1ccc2c(oc3c(C)c(F)ccc32)c1-c1ccc(C(C)C)c[n+]1C
InChIInChI=1S/C23H23FNO/c1-13(2)16-7-11-20(25(5)12-16)21-14(3)6-8-18-17-9-10-19(24)15(4)22(17)26-23(18)21/h6-13H,1-5H3/q+1
InChIKeyDQSTZCIDCIRDND-UHFFFAOYSA-N
MW348.44 g/mol
LogP5.96
Rot. Bonds2

About 2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium

2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium (PubChem CID 153464296) has the molecular formula C23H23FNO+ and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
PubChem CID153464296
Molecular FormulaC23H23FNO+
Molecular Weight348.44 g/mol
Exact Mass348.18
IUPAC Name2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
SMILESCc1ccc2c(oc3c(C)c(F)ccc32)c1-c1ccc(C(C)C)c[n+]1C
InChIInChI=1S/C23H23FNO/c1-13(2)16-7-11-20(25(5)12-16)21-14(3)6-8-18-17-9-10-19(24)15(4)22(17)26-23(18)21/h6-13H,1-5H3/q+1
InChIKeyDQSTZCIDCIRDND-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-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 147787455
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464470
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 169077060
2,4-difluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464295
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140906415
2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153164988
2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 153464375
2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 153464671
2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153464844
2-[7-fluoro-3-methyl-6-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849664
7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
CID 157199641

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?
The IUPAC name of 2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium (CID 153464296) is 2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?
The canonical SMILES for 2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium is Cc1ccc2c(oc3c(C)c(F)ccc32)c1-c1ccc(C(C)C)c[n+]1C.
What is the InChIKey of 2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?
The InChIKey is DQSTZCIDCIRDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FNO/c1-13(2)16-7-11-20(25(5)12-16)21-14(3)6-8-18-17-9-10-19(24)15(4)22(17)26-23(18)21/h6-13H,1-5H3/q+1.
What are the key properties of 2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-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-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 153464296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).