4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

C29H27FNO+ — CID 123658201

IUPAC4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1cc(-c2ccc(F)c(CC(C)C)c2)cc[n+]1C
InChIInChI=1S/C29H27FNO/c1-18(2)15-22-16-20(10-12-25(22)30)21-13-14-31(4)26(17-21)28-19(3)9-11-24-23-7-5-6-8-27(23)32-29(24)28/h5-14,16-18H,15H2,1-4H3/q+1
InChIKeyVDWVRJHPOLCJDH-UHFFFAOYSA-N
MW424.54 g/mol
LogP7.39
Rot. Bonds4

About 4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (PubChem CID 123658201) has the molecular formula C29H27FNO+ and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
PubChem CID123658201
Molecular FormulaC29H27FNO+
Molecular Weight424.54 g/mol
Exact Mass424.21
IUPAC Name4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1cc(-c2ccc(F)c(CC(C)C)c2)cc[n+]1C
InChIInChI=1S/C29H27FNO/c1-18(2)15-22-16-20(10-12-25(22)30)21-13-14-31(4)26(17-21)28-19(3)9-11-24-23-7-5-6-8-27(23)32-29(24)28/h5-14,16-18H,15H2,1-4H3/q+1
InChIKeyVDWVRJHPOLCJDH-UHFFFAOYSA-N
XLogP7.39
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 57.39
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The IUPAC name of 4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (CID 123658201) is 4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.
What is the SMILES notation for 4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The canonical SMILES for 4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is Cc1ccc2c(oc3ccccc32)c1-c1cc(-c2ccc(F)c(CC(C)C)c2)cc[n+]1C.
What is the InChIKey of 4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The InChIKey is VDWVRJHPOLCJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FNO/c1-18(2)15-22-16-20(10-12-25(22)30)21-13-14-31(4)26(17-21)28-19(3)9-11-24-23-7-5-6-8-27(23)32-29(24)28/h5-14,16-18H,15H2,1-4H3/q+1.
What are the key properties of 4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium has a molecular weight of 424.54 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 123658201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).