bis(2-tert-butyl-1-methylimidazole);4-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-1-methylpyrrole;4-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-1-methyl-1,2,4-triazole

C66H112N13OS+ — CID 159381631

About bis(2-tert-butyl-1-methylimidazole);4-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-1-methylpyrrole;4-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-1-methyl-1,2,4-triazole

bis(2-tert-butyl-1-methylimidazole);4-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-1-methylpyrrole;4-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-1-methyl-1,2,4-triazole (PubChem CID 159381631) has the molecular formula C66H112N13OS+ and a molecular weight of 1135.78 g/mol. Its IUPAC name is bis(2-tert-butyl-1-methylimidazole);4-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-1-methylpyrrole;4-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-1-methyl-1,2,4-triazole.

Molecular Properties

• Compound Name: bis(2-tert-butyl-1-methylimidazole);4-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-1-methylpyrrole;4-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-1-methyl-1,2,4-triazole
• PubChem CID: 159381631
• Molecular Formula: C66H112N13OS+
• Molecular Weight: 1135.78 g/mol
• Exact Mass: 1134.88
• IUPAC Name: bis(2-tert-butyl-1-methylimidazole);4-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-1-methylpyrrole;4-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-1-methyl-1,2,4-triazole
• SMILES: C[n+]1ccccc1C(C)(C)C.Cc1ocnc1C(C)(C)C.Cc1scnc1C(C)(C)C.Cn1cccc1C(C)(C)C.Cn1ccnc1C(C)(C)C.Cn1ccnc1C(C)(C)C.Cn1nccc1C(C)(C)C.Cn1ncnc1C(C)(C)C
• InChI: InChI=1S/C10H16N.C9H15N.3C8H14N2.C8H13NO.C8H13NS.C7H13N3/c1-10(2,3)9-7-5-6-8-11(9)4;1-9(2,3)8-6-5-7-10(8)4;2*1-8(2,3)7-9-5-6-10(7)4;1-8(2,3)7-5-6-9-10(7)4;2*1-6-7(8(2,3)4)9-5-10-6;1-7(2,3)6-8-5-9-10(6)4/h5-8H,1-4H3;5-7H,1-4H3;3*5-6H,1-4H3;3*5H,1-4H3/q+1
• InChIKey: NWOUFNYRVIGOTD-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 131.90 Ų
• H-Bond Acceptors: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.78
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-1-methylimidazole);4-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-1-methylpyrrole;4-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-1-methyl-1,2,4-triazole?

The IUPAC name of bis(2-tert-butyl-1-methylimidazole);4-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-1-methylpyrrole;4-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-1-methyl-1,2,4-triazole (CID 159381631) is bis(2-tert-butyl-1-methylimidazole);4-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-1-methylpyrrole;4-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-1-methyl-1,2,4-triazole.

What is the SMILES notation for bis(2-tert-butyl-1-methylimidazole);4-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-1-methylpyrrole;4-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-1-methyl-1,2,4-triazole?

The canonical SMILES for bis(2-tert-butyl-1-methylimidazole);4-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-1-methylpyrrole;4-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-1-methyl-1,2,4-triazole is C[n+]1ccccc1C(C)(C)C.Cc1ocnc1C(C)(C)C.Cc1scnc1C(C)(C)C.Cn1cccc1C(C)(C)C.Cn1ccnc1C(C)(C)C.Cn1ccnc1C(C)(C)C.Cn1nccc1C(C)(C)C.Cn1ncnc1C(C)(C)C.

What is the InChIKey of bis(2-tert-butyl-1-methylimidazole);4-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-1-methylpyrrole;4-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-1-methyl-1,2,4-triazole?

The InChIKey is NWOUFNYRVIGOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N.C9H15N.3C8H14N2.C8H13NO.C8H13NS.C7H13N3/c1-10(2,3)9-7-5-6-8-11(9)4;1-9(2,3)8-6-5-7-10(8)4;2*1-8(2,3)7-9-5-6-10(7)4;1-8(2,3)7-5-6-9-10(7)4;2*1-6-7(8(2,3)4)9-5-10-6;1-7(2,3)6-8-5-9-10(6)4/h5-8H,1-4H3;5-7H,1-4H3;3*5-6H,1-4H3;3*5H,1-4H3/q+1;;;;;;;.

What are the key properties of bis(2-tert-butyl-1-methylimidazole);4-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-1-methylpyrrole;4-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-1-methyl-1,2,4-triazole?

bis(2-tert-butyl-1-methylimidazole);4-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-1-methylpyrrole;4-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-1-methyl-1,2,4-triazole has a molecular weight of 1135.78 g/mol, XLogP of 15.43, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-tert-butyl-1-methylimidazole);4-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-1-methylpyrrole;4-tert-butyl-5-methyl-1,3-thiazole;5-tert-butyl-1-methyl-1,2,4-triazole is sourced from PubChem (CID 159381631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).