2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium

C23H22F2NO+ — CID 153164988

IUPAC2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
SMILESCc1ccc2c(oc3c(C)c(F)cc(F)c32)c1-c1cc(C(C)C)cc[n+]1C
InChIInChI=1S/C23H22F2NO/c1-12(2)15-8-9-26(5)19(10-15)20-13(3)6-7-16-21-18(25)11-17(24)14(4)22(21)27-23(16)20/h6-12H,1-5H3/q+1
InChIKeyTUZUWRGYVXAFOM-UHFFFAOYSA-N
MW366.43 g/mol
LogP6.10
Rot. Bonds2

About 2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium

2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium (PubChem CID 153164988) has the molecular formula C23H22F2NO+ and a molecular weight of 366.43 g/mol. Its IUPAC name is 2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
PubChem CID153164988
Molecular FormulaC23H22F2NO+
Molecular Weight366.43 g/mol
Exact Mass366.17
IUPAC Name2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
SMILESCc1ccc2c(oc3c(C)c(F)cc(F)c32)c1-c1cc(C(C)C)cc[n+]1C
InChIInChI=1S/C23H22F2NO/c1-12(2)15-8-9-26(5)19(10-15)20-13(3)6-7-16-21-18(25)11-17(24)14(4)22(21)27-23(16)20/h6-12H,1-5H3/q+1
InChIKeyTUZUWRGYVXAFOM-UHFFFAOYSA-N
XLogP6.10
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.43
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium with MolForge

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Related Compounds

2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153464844
2-(7-fluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153464832
2,4,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140708262
2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium
CID 146694721
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-methyl-5-propan-2-ylpyridin-1-ium
CID 153464296
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464470
7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline
CID 164849301
2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 152995746
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
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 153464606

Frequently Asked Questions

What is the IUPAC name of 2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium?
The IUPAC name of 2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium (CID 153164988) is 2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium?
The canonical SMILES for 2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium is Cc1ccc2c(oc3c(C)c(F)cc(F)c32)c1-c1cc(C(C)C)cc[n+]1C.
What is the InChIKey of 2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium?
The InChIKey is TUZUWRGYVXAFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2NO/c1-12(2)15-8-9-26(5)19(10-15)20-13(3)6-7-16-21-18(25)11-17(24)14(4)22(21)27-23(16)20/h6-12H,1-5H3/q+1.
What are the key properties of 2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium?
2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium has a molecular weight of 366.43 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 153164988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).