2-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole

C33H34F3N2S+ — CID 156665417

About 2-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole

2-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole (PubChem CID 156665417) has the molecular formula C33H34F3N2S+ and a molecular weight of 547.71 g/mol. Its IUPAC name is 2-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole
• PubChem CID: 156665417
• Molecular Formula: C33H34F3N2S+
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.24
• IUPAC Name: 2-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole
• SMILES: Cc1c(-c2c3ccc(-c4nc(CC(C)(C)C(F)(F)F)cs4)cc3cc[n+]2C)cc(C(C)(C)C)c2ccccc12
• InChI: InChI=1S/C33H34F3N2S/c1-20-24-10-8-9-11-26(24)28(31(2,3)4)17-27(20)29-25-13-12-22(16-21(25)14-15-38(29)7)30-37-23(19-39-30)18-32(5,6)33(34,35)36/h8-17,19H,18H2,1-7H3/q+1
• InChIKey: GWRWLINBFSKMAJ-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 16.77 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	9.34
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-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole?

The IUPAC name of 2-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole (CID 156665417) is 2-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole.

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

The canonical SMILES for 2-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole is Cc1c(-c2c3ccc(-c4nc(CC(C)(C)C(F)(F)F)cs4)cc3cc[n+]2C)cc(C(C)(C)C)c2ccccc12.

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

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

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

2-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole has a molecular weight of 547.71 g/mol, XLogP of 9.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole is sourced from PubChem (CID 156665417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).