5-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole

C97H96F9N10S6+3 — CID 161119651

About 5-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole

5-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 161119651) has the molecular formula C97H96F9N10S6+3 and a molecular weight of 1765.29 g/mol. Its IUPAC name is 5-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

• Compound Name: 5-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole
• PubChem CID: 161119651
• Molecular Formula: C97H96F9N10S6+3
• Molecular Weight: 1765.29 g/mol
• Exact Mass: 1763.60
• IUPAC Name: 5-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole
• SMILES: Cc1c(-c2c3ccc(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)cc3cc[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c(-c2cc(-c3nc4sc(CC(C)(C)C(F)(F)F)nc4s3)c3ccccc3[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c(-c2cc(-c3nc4sc(CC(C)(C)C(F)(F)F)nc4s3)nc[n+]2C)cc(C(C)(C)C)c2ccccc12
• InChI: InChI=1S/2C34H33F3N3S2.C29H30F3N4S2/c1-19-20-12-8-9-13-21(20)25(32(2,3)4)16-23(19)27-17-24(22-14-10-11-15-26(22)40(27)7)29-39-31-30(42-29)38-28(41-31)18-33(5,6)34(35,36)37;1-19-22-10-8-9-11-24(22)26(32(2,3)4)17-25(19)28-23-13-12-21(16-20(23)14-15-40(28)7)29-39-31-30(42-29)38-27(41-31)18-33(5,6)34(35,36)37;1-16-17-10-8-9-11-18(17)20(27(2,3)4)12-19(16)22-13-21(33-15-36(22)7)24-35-26-25(38-24)34-23(37-26)14-28(5,6)29(30,31)32/h2*8-17H,18H2,1-7H3;8-13,15H,14H2,1-7H3/q3*+1
• InChIKey: JTYRWMPGHGBWNP-UHFFFAOYSA-N
• XLogP: 28.11
• TPSA: 101.87 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1765.29
LogP ≤ 5	28.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole?

The IUPAC name of 5-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 161119651) is 5-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole.

What is the SMILES notation for 5-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole?

The canonical SMILES for 5-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole is Cc1c(-c2c3ccc(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)cc3cc[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c(-c2cc(-c3nc4sc(CC(C)(C)C(F)(F)F)nc4s3)c3ccccc3[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c(-c2cc(-c3nc4sc(CC(C)(C)C(F)(F)F)nc4s3)nc[n+]2C)cc(C(C)(C)C)c2ccccc12.

What is the InChIKey of 5-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole?

The InChIKey is JTYRWMPGHGBWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H33F3N3S2.C29H30F3N4S2/c1-19-20-12-8-9-13-21(20)25(32(2,3)4)16-23(19)27-17-24(22-14-10-11-15-26(22)40(27)7)29-39-31-30(42-29)38-28(41-31)18-33(5,6)34(35,36)37;1-19-22-10-8-9-11-24(22)26(32(2,3)4)17-25(19)28-23-13-12-21(16-20(23)14-15-40(28)7)29-39-31-30(42-29)38-27(41-31)18-33(5,6)34(35,36)37;1-16-17-10-8-9-11-18(17)20(27(2,3)4)12-19(16)22-13-21(33-15-36(22)7)24-35-26-25(38-24)34-23(37-26)14-28(5,6)29(30,31)32/h2*8-17H,18H2,1-7H3;8-13,15H,14H2,1-7H3/q3*+1.

What are the key properties of 5-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole?

5-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 1765.29 g/mol, XLogP of 28.11, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 161119651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).