2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium

C23H23FNO+ — CID 164797279

IUPAC2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1cc(CC(C)C)cc[n+]1C
InChIInChI=1S/C23H23FNO/c1-14(2)11-16-9-10-25(4)20(12-16)22-15(3)5-7-19-18-8-6-17(24)13-21(18)26-23(19)22/h5-10,12-14H,11H2,1-4H3/q+1
InChIKeyWAKKDJSYCIJDTC-UHFFFAOYSA-N
MW348.44 g/mol
LogP5.72
Rot. Bonds3

About 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium

2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium (PubChem CID 164797279) has the molecular formula C23H23FNO+ and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium
PubChem CID164797279
Molecular FormulaC23H23FNO+
Molecular Weight348.44 g/mol
Exact Mass348.18
IUPAC Name2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1cc(CC(C)C)cc[n+]1C
InChIInChI=1S/C23H23FNO/c1-14(2)11-16-9-10-25(4)20(12-16)22-15(3)5-7-19-18-8-6-17(24)13-21(18)26-23(19)22/h5-10,12-14H,11H2,1-4H3/q+1
InChIKeyWAKKDJSYCIJDTC-UHFFFAOYSA-N
XLogP5.72
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.44
LogP ≤ 55.72
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-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium
CID 166038438
5-fluoro-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159857293
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium
CID 153464767
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
CID 164797930
2-(7-fluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153464832
8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
CID 123402298
4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 171723976
2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 152995746
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037766
8-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157357322
2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164797795
2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 177273062

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium?
The IUPAC name of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium (CID 164797279) is 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium.
What is the SMILES notation for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium?
The canonical SMILES for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium is Cc1ccc2c(oc3cc(F)ccc32)c1-c1cc(CC(C)C)cc[n+]1C.
What is the InChIKey of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium?
The InChIKey is WAKKDJSYCIJDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FNO/c1-14(2)11-16-9-10-25(4)20(12-16)22-15(3)5-7-19-18-8-6-17(24)13-21(18)26-23(19)22/h5-10,12-14H,11H2,1-4H3/q+1.
What are the key properties of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium?
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium has a molecular weight of 348.44 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium is sourced from PubChem (CID 164797279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).