2-(7-fluoro-3-methyl-6-pentylsulfanyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C24H25FNOS+ — CID 166038212

IUPAC2-(7-fluoro-3-methyl-6-pentylsulfanyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCCCCCSc1c(F)ccc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C24H25FNOS/c1-4-5-8-15-28-24-19(25)13-12-18-17-11-10-16(2)21(22(17)27-23(18)24)20-9-6-7-14-26(20)3/h6-7,9-14H,4-5,8,15H2,1-3H3/q+1
InChIKeyKJFWMTVRLQBRNX-UHFFFAOYSA-N
MW394.54 g/mol
LogP6.81
Rot. Bonds6

About 2-(7-fluoro-3-methyl-6-pentylsulfanyldibenzofuran-4-yl)-1-methylpyridin-1-ium

2-(7-fluoro-3-methyl-6-pentylsulfanyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 166038212) has the molecular formula C24H25FNOS+ and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-(7-fluoro-3-methyl-6-pentylsulfanyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-3-methyl-6-pentylsulfanyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID166038212
Molecular FormulaC24H25FNOS+
Molecular Weight394.54 g/mol
Exact Mass394.16
IUPAC Name2-(7-fluoro-3-methyl-6-pentylsulfanyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCCCCCSc1c(F)ccc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C24H25FNOS/c1-4-5-8-15-28-24-19(25)13-12-18-17-11-10-16(2)21(22(17)27-23(18)24)20-9-6-7-14-26(20)3/h6-7,9-14H,4-5,8,15H2,1-3H3/q+1
InChIKeyKJFWMTVRLQBRNX-UHFFFAOYSA-N
XLogP6.81
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methyl-pentylphosphane
CID 166038252
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288
2-[7-fluoro-3-methyl-6-(3-phenoxyphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037673
2-[7-fluoro-6-(1,1,2,2,3,3,7-heptamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051267
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
[4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane
CID 166038418
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline
CID 140827720
2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167365582
2-[7-fluoro-3-methyl-6-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849664

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-methyl-6-pentylsulfanyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(7-fluoro-3-methyl-6-pentylsulfanyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 166038212) is 2-(7-fluoro-3-methyl-6-pentylsulfanyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(7-fluoro-3-methyl-6-pentylsulfanyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(7-fluoro-3-methyl-6-pentylsulfanyldibenzofuran-4-yl)-1-methylpyridin-1-ium is CCCCCSc1c(F)ccc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12.
What is the InChIKey of 2-(7-fluoro-3-methyl-6-pentylsulfanyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is KJFWMTVRLQBRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FNOS/c1-4-5-8-15-28-24-19(25)13-12-18-17-11-10-16(2)21(22(17)27-23(18)24)20-9-6-7-14-26(20)3/h6-7,9-14H,4-5,8,15H2,1-3H3/q+1.
What are the key properties of 2-(7-fluoro-3-methyl-6-pentylsulfanyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(7-fluoro-3-methyl-6-pentylsulfanyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 394.54 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-methyl-6-pentylsulfanyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 166038212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).