4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-4-ium

C33H34F3N2S+ — CID 170403914

About 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-4-ium

4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-4-ium (PubChem CID 170403914) has the molecular formula C33H34F3N2S+ and a molecular weight of 547.71 g/mol. Its IUPAC name is 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-4-ium.

Molecular Properties

• Compound Name: 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-4-ium
• PubChem CID: 170403914
• Molecular Formula: C33H34F3N2S+
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.24
• IUPAC Name: 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-4-ium
• SMILES: Cc1c(-[n+]2c(C)ccc3nc(-c4ccc(CC(C)(C)C(F)(F)F)cc4)sc32)cc(C(C)(C)C)c2ccccc12
• InChI: InChI=1S/C33H34F3N2S/c1-20-12-17-27-30(38(20)28-18-26(31(3,4)5)25-11-9-8-10-24(25)21(28)2)39-29(37-27)23-15-13-22(14-16-23)19-32(6,7)33(34,35)36/h8-18H,19H2,1-7H3/q+1
• InChIKey: LEUOJJGCWOHVNU-UHFFFAOYSA-N
• XLogP: 9.44
• 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	9.44
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 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-4-ium?

The IUPAC name of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-4-ium (CID 170403914) is 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-4-ium.

What is the SMILES notation for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-4-ium?

The canonical SMILES for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-4-ium is Cc1c(-[n+]2c(C)ccc3nc(-c4ccc(CC(C)(C)C(F)(F)F)cc4)sc32)cc(C(C)(C)C)c2ccccc12.

What is the InChIKey of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-4-ium?

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

What are the key properties of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-4-ium?

4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-4-ium has a molecular weight of 547.71 g/mol, XLogP of 9.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-4-ium is sourced from PubChem (CID 170403914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).