2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole

C91H92F3N6OS2+3 — CID 159630054

About 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole

2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole (PubChem CID 159630054) has the molecular formula C91H92F3N6OS2+3 and a molecular weight of 1406.91 g/mol. Its IUPAC name is 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole
• PubChem CID: 159630054
• Molecular Formula: C91H92F3N6OS2+3
• Molecular Weight: 1406.91 g/mol
• Exact Mass: 1405.67
• IUPAC Name: 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole
• SMILES: Cc1c(-c2cc(-c3ccc4nc(CC(C)(C)C(F)(F)F)sc4c3)cc[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c[n+](C)c(-c2cc(C(C)(C)C)c3ccccc3c2C)cc1-c1nc2ccccc2o1.Cc1c[n+](C)c(-c2cc(C(C)(C)C)c3ccccc3c2C)cc1-c1nc2ccccc2s1
• InChI: InChI=1S/C33H34F3N2S.C29H29N2O.C29H29N2S/c1-20-23-10-8-9-11-24(23)26(31(2,3)4)18-25(20)28-16-22(14-15-38(28)7)21-12-13-27-29(17-21)39-30(37-27)19-32(5,6)33(34,35)36;2*1-18-17-31(6)26(16-22(18)28-30-25-13-9-10-14-27(25)32-28)23-15-24(29(3,4)5)21-12-8-7-11-20(21)19(23)2/h8-18H,19H2,1-7H3;2*7-17H,1-6H3/q3*+1
• InChIKey: LUWWMPDLUUKLLD-UHFFFAOYSA-N
• XLogP: 23.92
• TPSA: 63.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1406.91
LogP ≤ 5	23.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole?

The IUPAC name of 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole (CID 159630054) is 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole.

What is the SMILES notation for 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole?

The canonical SMILES for 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole is Cc1c(-c2cc(-c3ccc4nc(CC(C)(C)C(F)(F)F)sc4c3)cc[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c[n+](C)c(-c2cc(C(C)(C)C)c3ccccc3c2C)cc1-c1nc2ccccc2o1.Cc1c[n+](C)c(-c2cc(C(C)(C)C)c3ccccc3c2C)cc1-c1nc2ccccc2s1.

What is the InChIKey of 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole?

The InChIKey is LUWWMPDLUUKLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N2S.C29H29N2O.C29H29N2S/c1-20-23-10-8-9-11-24(23)26(31(2,3)4)18-25(20)28-16-22(14-15-38(28)7)21-12-13-27-29(17-21)39-30(37-27)19-32(5,6)33(34,35)36;2*1-18-17-31(6)26(16-22(18)28-30-25-13-9-10-14-27(25)32-28)23-15-24(29(3,4)5)21-12-8-7-11-20(21)19(23)2/h8-18H,19H2,1-7H3;2*7-17H,1-6H3/q3*+1.

What are the key properties of 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole?

2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole has a molecular weight of 1406.91 g/mol, XLogP of 23.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole is sourced from PubChem (CID 159630054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).