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

C34H33F3N3S2+ — CID 156665266

About 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-[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 156665266) has the molecular formula C34H33F3N3S2+ and a molecular weight of 604.79 g/mol. Its IUPAC name is 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-[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: 156665266
• Molecular Formula: C34H33F3N3S2+
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.21
• IUPAC Name: 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(-c2cc(-c3nc4sc(CC(C)(C)C(F)(F)F)nc4s3)c3ccccc3[n+]2C)cc(C(C)(C)C)c2ccccc12
• InChI: InChI=1S/C34H33F3N3S2/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/h8-17H,18H2,1-7H3/q+1
• InChIKey: PEJFGFMRODLLCN-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 29.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[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-[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 156665266) is 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-[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-[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(-c2cc(-c3nc4sc(CC(C)(C)C(F)(F)F)nc4s3)c3ccccc3[n+]2C)cc(C(C)(C)C)c2ccccc12.

What is the InChIKey of 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 PEJFGFMRODLLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N3S2/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/h8-17H,18H2,1-7H3/q+1.

What are the key properties of 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-[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 604.79 g/mol, XLogP of 9.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 156665266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).