2-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-[2-methyl-4-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]pyridin-1-ium

C35H33FN+ — CID 176787469

About 2-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-[2-methyl-4-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]pyridin-1-ium

2-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-[2-methyl-4-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]pyridin-1-ium (PubChem CID 176787469) has the molecular formula C35H33FN+ and a molecular weight of 486.65 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-[2-methyl-4-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 2-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-[2-methyl-4-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]pyridin-1-ium
• PubChem CID: 176787469
• Molecular Formula: C35H33FN+
• Molecular Weight: 486.65 g/mol
• Exact Mass: 486.26
• IUPAC Name: 2-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-[2-methyl-4-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]pyridin-1-ium
• SMILES: Cc1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(F)cc5C)[n+](C)cc4C)c(C)c3)c(C)c2)cc1
• InChI: InChI=1S/C35H33FN/c1-22-7-9-27(10-8-22)28-11-14-31(23(2)17-28)29-12-15-32(24(3)18-29)34-20-35(37(6)21-26(34)5)33-16-13-30(36)19-25(33)4/h7-21H,1-6H3/q+1
• InChIKey: ALELKGKQIRZKPK-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 3.88 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.65
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-[2-methyl-4-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]pyridin-1-ium?

The IUPAC name of 2-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-[2-methyl-4-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]pyridin-1-ium (CID 176787469) is 2-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-[2-methyl-4-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]pyridin-1-ium.

What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-[2-methyl-4-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]pyridin-1-ium?

The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-[2-methyl-4-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]pyridin-1-ium is Cc1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(F)cc5C)[n+](C)cc4C)c(C)c3)c(C)c2)cc1.

What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-[2-methyl-4-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]pyridin-1-ium?

The InChIKey is ALELKGKQIRZKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN/c1-22-7-9-27(10-8-22)28-11-14-31(23(2)17-28)29-12-15-32(24(3)18-29)34-20-35(37(6)21-26(34)5)33-16-13-30(36)19-25(33)4/h7-21H,1-6H3/q+1.

What are the key properties of 2-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-[2-methyl-4-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]pyridin-1-ium?

2-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-[2-methyl-4-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]pyridin-1-ium has a molecular weight of 486.65 g/mol, XLogP of 8.86, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-[2-methyl-4-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]pyridin-1-ium is sourced from PubChem (CID 176787469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).