5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole

C30H28N3S2+ — CID 156665286

About 5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-methyl-[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-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 156665286) has the molecular formula C30H28N3S2+ and a molecular weight of 494.71 g/mol. Its IUPAC name is 5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-methyl-[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-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole
• PubChem CID: 156665286
• Molecular Formula: C30H28N3S2+
• Molecular Weight: 494.71 g/mol
• Exact Mass: 494.17
• IUPAC Name: 5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole
• SMILES: Cc1nc2sc(-c3cc(-c4cc(C(C)(C)C)c5ccccc5c4C)[n+](C)c4ccccc34)nc2s1
• InChI: InChI=1S/C30H28N3S2/c1-17-19-11-7-8-12-20(19)24(30(3,4)5)15-22(17)26-16-23(21-13-9-10-14-25(21)33(26)6)27-32-29-28(35-27)31-18(2)34-29/h7-16H,1-6H3/q+1
• InChIKey: BDJVMFVTBKVVMV-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 29.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.71
LogP ≤ 5	8.13
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-methyl-[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-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 156665286) is 5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-methyl-[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-methyl-[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-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole is Cc1nc2sc(-c3cc(-c4cc(C(C)(C)C)c5ccccc5c4C)[n+](C)c4ccccc34)nc2s1.

What is the InChIKey of 5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole?

The InChIKey is BDJVMFVTBKVVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N3S2/c1-17-19-11-7-8-12-20(19)24(30(3,4)5)15-22(17)26-16-23(21-13-9-10-14-25(21)33(26)6)27-32-29-28(35-27)31-18(2)34-29/h7-16H,1-6H3/q+1.

What are the key properties of 5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-methyl-[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-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 494.71 g/mol, XLogP of 8.13, 2 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-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 156665286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).