2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole

C29H32F3N2S+ — CID 156665232

About 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole

2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole (PubChem CID 156665232) has the molecular formula C29H32F3N2S+ and a molecular weight of 497.65 g/mol. Its IUPAC name is 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole
• PubChem CID: 156665232
• Molecular Formula: C29H32F3N2S+
• Molecular Weight: 497.65 g/mol
• Exact Mass: 497.22
• IUPAC Name: 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole
• SMILES: Cc1c(-c2cc(-c3nc(CC(C)(C)C(F)(F)F)cs3)cc[n+]2C)cc(C(C)(C)C)c2ccccc12
• InChI: InChI=1S/C29H32F3N2S/c1-18-21-10-8-9-11-22(21)24(27(2,3)4)15-23(18)25-14-19(12-13-34(25)7)26-33-20(17-35-26)16-28(5,6)29(30,31)32/h8-15,17H,16H2,1-7H3/q+1
• InChIKey: ZYZHBFCTVXRQQS-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 16.77 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.65
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole?

The IUPAC name of 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole (CID 156665232) is 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole.

What is the SMILES notation for 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole?

The canonical SMILES for 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole is Cc1c(-c2cc(-c3nc(CC(C)(C)C(F)(F)F)cs3)cc[n+]2C)cc(C(C)(C)C)c2ccccc12.

What is the InChIKey of 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole?

The InChIKey is ZYZHBFCTVXRQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N2S/c1-18-21-10-8-9-11-22(21)24(27(2,3)4)15-23(18)25-14-19(12-13-34(25)7)26-33-20(17-35-26)16-28(5,6)29(30,31)32/h8-15,17H,16H2,1-7H3/q+1.

What are the key properties of 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole?

2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole has a molecular weight of 497.65 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole is sourced from PubChem (CID 156665232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).