4-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;2-tert-butyl-5-(methylsulfonylmethyl)pyridine;4-tert-butyl-2-methyl-1,3-thiazole;3-methyl-4-propan-2-yl-1H-imidazol-3-ium

C53H90N9O3S2+ — CID 160839133

About 4-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;2-tert-butyl-5-(methylsulfonylmethyl)pyridine;4-tert-butyl-2-methyl-1,3-thiazole;3-methyl-4-propan-2-yl-1H-imidazol-3-ium

4-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;2-tert-butyl-5-(methylsulfonylmethyl)pyridine;4-tert-butyl-2-methyl-1,3-thiazole;3-methyl-4-propan-2-yl-1H-imidazol-3-ium (PubChem CID 160839133) has the molecular formula C53H90N9O3S2+ and a molecular weight of 965.50 g/mol. Its IUPAC name is 4-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;2-tert-butyl-5-(methylsulfonylmethyl)pyridine;4-tert-butyl-2-methyl-1,3-thiazole;3-methyl-4-propan-2-yl-1H-imidazol-3-ium.

Molecular Properties

• Compound Name: 4-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;2-tert-butyl-5-(methylsulfonylmethyl)pyridine;4-tert-butyl-2-methyl-1,3-thiazole;3-methyl-4-propan-2-yl-1H-imidazol-3-ium
• PubChem CID: 160839133
• Molecular Formula: C53H90N9O3S2+
• Molecular Weight: 965.50 g/mol
• Exact Mass: 964.66
• IUPAC Name: 4-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;2-tert-butyl-5-(methylsulfonylmethyl)pyridine;4-tert-butyl-2-methyl-1,3-thiazole;3-methyl-4-propan-2-yl-1H-imidazol-3-ium
• SMILES: CC(C)(C)c1ccc(CS(C)(=O)=O)cn1.CC(C)c1c[nH]c[n+]1C.Cc1nc(C(C)(C)C)cn1C.Cc1nc(C(C)(C)C)cs1.Cc1nn(C)cc1C(C)(C)C.Cc1noc(C)c1C(C)(C)C
• InChI: InChI=1S/C11H17NO2S.2C9H16N2.C9H15NO.C8H13NS.C7H12N2/c1-11(2,3)10-6-5-9(7-12-10)8-15(4,13)14;1-7-10-8(6-11(7)5)9(2,3)4;1-7-8(9(2,3)4)6-11(5)10-7;1-6-8(9(3,4)5)7(2)11-10-6;1-6-9-7(5-10-6)8(2,3)4;1-6(2)7-4-8-5-9(7)3/h5-7H,8H2,1-4H3;2*6H,1-5H3;1-5H3;5H,1-4H3;4-6H,1-3H3/p+1
• InChIKey: WTLSRZGYPDRPLH-UHFFFAOYSA-O
• XLogP: 12.28
• TPSA: 141.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.50
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;2-tert-butyl-5-(methylsulfonylmethyl)pyridine;4-tert-butyl-2-methyl-1,3-thiazole;3-methyl-4-propan-2-yl-1H-imidazol-3-ium?

The IUPAC name of 4-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;2-tert-butyl-5-(methylsulfonylmethyl)pyridine;4-tert-butyl-2-methyl-1,3-thiazole;3-methyl-4-propan-2-yl-1H-imidazol-3-ium (CID 160839133) is 4-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;2-tert-butyl-5-(methylsulfonylmethyl)pyridine;4-tert-butyl-2-methyl-1,3-thiazole;3-methyl-4-propan-2-yl-1H-imidazol-3-ium.

What is the SMILES notation for 4-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;2-tert-butyl-5-(methylsulfonylmethyl)pyridine;4-tert-butyl-2-methyl-1,3-thiazole;3-methyl-4-propan-2-yl-1H-imidazol-3-ium?

The canonical SMILES for 4-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;2-tert-butyl-5-(methylsulfonylmethyl)pyridine;4-tert-butyl-2-methyl-1,3-thiazole;3-methyl-4-propan-2-yl-1H-imidazol-3-ium is CC(C)(C)c1ccc(CS(C)(=O)=O)cn1.CC(C)c1c[nH]c[n+]1C.Cc1nc(C(C)(C)C)cn1C.Cc1nc(C(C)(C)C)cs1.Cc1nn(C)cc1C(C)(C)C.Cc1noc(C)c1C(C)(C)C.

What is the InChIKey of 4-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;2-tert-butyl-5-(methylsulfonylmethyl)pyridine;4-tert-butyl-2-methyl-1,3-thiazole;3-methyl-4-propan-2-yl-1H-imidazol-3-ium?

The InChIKey is WTLSRZGYPDRPLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17NO2S.2C9H16N2.C9H15NO.C8H13NS.C7H12N2/c1-11(2,3)10-6-5-9(7-12-10)8-15(4,13)14;1-7-10-8(6-11(7)5)9(2,3)4;1-7-8(9(2,3)4)6-11(5)10-7;1-6-8(9(3,4)5)7(2)11-10-6;1-6-9-7(5-10-6)8(2,3)4;1-6(2)7-4-8-5-9(7)3/h5-7H,8H2,1-4H3;2*6H,1-5H3;1-5H3;5H,1-4H3;4-6H,1-3H3/p+1.

What are the key properties of 4-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;2-tert-butyl-5-(methylsulfonylmethyl)pyridine;4-tert-butyl-2-methyl-1,3-thiazole;3-methyl-4-propan-2-yl-1H-imidazol-3-ium?

4-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;2-tert-butyl-5-(methylsulfonylmethyl)pyridine;4-tert-butyl-2-methyl-1,3-thiazole;3-methyl-4-propan-2-yl-1H-imidazol-3-ium has a molecular weight of 965.50 g/mol, XLogP of 12.28, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;2-tert-butyl-5-(methylsulfonylmethyl)pyridine;4-tert-butyl-2-methyl-1,3-thiazole;3-methyl-4-propan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 160839133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).