4-tert-butyl-2,5-dimethyl-1-propan-2-ylimidazole;4-tert-butyl-3,5-dimethyl-1-propan-2-ylpyrazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;3,5-ditert-butyl-4,6-dimethyl-1H-pyridin-2-one;2,4-ditert-butyl-3,5-dimethyl-1H-pyrrole;2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole;2,4-ditert-butyl-3,5-dimethyl-1,2-thiazol-2-ium;4,5-dimethyl-1,3-di(propan-2-yl)pyrazole

C104H187N11O2S+2 — CID 163760437

About 4-tert-butyl-2,5-dimethyl-1-propan-2-ylimidazole;4-tert-butyl-3,5-dimethyl-1-propan-2-ylpyrazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;3,5-ditert-butyl-4,6-dimethyl-1H-pyridin-2-one;2,4-ditert-butyl-3,5-dimethyl-1H-pyrrole;2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole;2,4-ditert-butyl-3,5-dimethyl-1,2-thiazol-2-ium;4,5-dimethyl-1,3-di(propan-2-yl)pyrazole

4-tert-butyl-2,5-dimethyl-1-propan-2-ylimidazole;4-tert-butyl-3,5-dimethyl-1-propan-2-ylpyrazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;3,5-ditert-butyl-4,6-dimethyl-1H-pyridin-2-one;2,4-ditert-butyl-3,5-dimethyl-1H-pyrrole;2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole;2,4-ditert-butyl-3,5-dimethyl-1,2-thiazol-2-ium;4,5-dimethyl-1,3-di(propan-2-yl)pyrazole (PubChem CID 163760437) has the molecular formula C104H187N11O2S+2 and a molecular weight of 1655.78 g/mol. Its IUPAC name is 4-tert-butyl-2,5-dimethyl-1-propan-2-ylimidazole;4-tert-butyl-3,5-dimethyl-1-propan-2-ylpyrazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;3,5-ditert-butyl-4,6-dimethyl-1H-pyridin-2-one;2,4-ditert-butyl-3,5-dimethyl-1H-pyrrole;2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole;2,4-ditert-butyl-3,5-dimethyl-1,2-thiazol-2-ium;4,5-dimethyl-1,3-di(propan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 4-tert-butyl-2,5-dimethyl-1-propan-2-ylimidazole;4-tert-butyl-3,5-dimethyl-1-propan-2-ylpyrazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;3,5-ditert-butyl-4,6-dimethyl-1H-pyridin-2-one;2,4-ditert-butyl-3,5-dimethyl-1H-pyrrole;2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole;2,4-ditert-butyl-3,5-dimethyl-1,2-thiazol-2-ium;4,5-dimethyl-1,3-di(propan-2-yl)pyrazole
• PubChem CID: 163760437
• Molecular Formula: C104H187N11O2S+2
• Molecular Weight: 1655.78 g/mol
• Exact Mass: 1654.46
• IUPAC Name: 4-tert-butyl-2,5-dimethyl-1-propan-2-ylimidazole;4-tert-butyl-3,5-dimethyl-1-propan-2-ylpyrazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;3,5-ditert-butyl-4,6-dimethyl-1H-pyridin-2-one;2,4-ditert-butyl-3,5-dimethyl-1H-pyrrole;2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole;2,4-ditert-butyl-3,5-dimethyl-1,2-thiazol-2-ium;4,5-dimethyl-1,3-di(propan-2-yl)pyrazole
• SMILES: Cc1[nH]c(=O)c(C(C)(C)C)c(C)c1C(C)(C)C.Cc1[nH]c(C(C)(C)C)c(C)c1C(C)(C)C.Cc1c(C(C)(C)C)[nH]c(C(C)(C)C)c1C.Cc1c(C(C)C)nn(C(C)C)c1C.Cc1nc(C(C)(C)C)c(C)n1C(C)C.Cc1nn(C(C)C)c(C)c1C(C)(C)C.Cc1o[n+](C(C)(C)C)c(C)c1C(C)(C)C.Cc1s[n+](C(C)(C)C)c(C)c1C(C)(C)C
• InChI: InChI=1S/C15H25NO.2C14H25N.C13H24NO.C13H24NS.2C12H22N2.C11H20N2/c1-9-11(14(3,4)5)10(2)16-13(17)12(9)15(6,7)8;1-9-11(13(3,4)5)10(2)15-12(9)14(6,7)8;1-9-10(2)12(14(6,7)8)15-11(9)13(3,4)5;2*1-9-11(12(3,4)5)10(2)15-14(9)13(6,7)8;1-8(2)14-9(3)11(12(5,6)7)13-10(14)4;1-8(2)14-10(4)11(9(3)13-14)12(5,6)7;1-7(2)11-9(5)10(6)13(12-11)8(3)4/h1-8H3,(H,16,17);2*15H,1-8H3;2*1-8H3;2*8H,1-7H3;7-8H,1-6H3/q;;;2*+1
• InChIKey: UVKYMZHCMMCICG-UHFFFAOYSA-N
• XLogP: 28.94
• TPSA: 138.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1655.78
LogP ≤ 5	28.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-2,5-dimethyl-1-propan-2-ylimidazole;4-tert-butyl-3,5-dimethyl-1-propan-2-ylpyrazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;3,5-ditert-butyl-4,6-dimethyl-1H-pyridin-2-one;2,4-ditert-butyl-3,5-dimethyl-1H-pyrrole;2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole;2,4-ditert-butyl-3,5-dimethyl-1,2-thiazol-2-ium;4,5-dimethyl-1,3-di(propan-2-yl)pyrazole?

The IUPAC name of 4-tert-butyl-2,5-dimethyl-1-propan-2-ylimidazole;4-tert-butyl-3,5-dimethyl-1-propan-2-ylpyrazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;3,5-ditert-butyl-4,6-dimethyl-1H-pyridin-2-one;2,4-ditert-butyl-3,5-dimethyl-1H-pyrrole;2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole;2,4-ditert-butyl-3,5-dimethyl-1,2-thiazol-2-ium;4,5-dimethyl-1,3-di(propan-2-yl)pyrazole (CID 163760437) is 4-tert-butyl-2,5-dimethyl-1-propan-2-ylimidazole;4-tert-butyl-3,5-dimethyl-1-propan-2-ylpyrazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;3,5-ditert-butyl-4,6-dimethyl-1H-pyridin-2-one;2,4-ditert-butyl-3,5-dimethyl-1H-pyrrole;2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole;2,4-ditert-butyl-3,5-dimethyl-1,2-thiazol-2-ium;4,5-dimethyl-1,3-di(propan-2-yl)pyrazole.

What is the SMILES notation for 4-tert-butyl-2,5-dimethyl-1-propan-2-ylimidazole;4-tert-butyl-3,5-dimethyl-1-propan-2-ylpyrazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;3,5-ditert-butyl-4,6-dimethyl-1H-pyridin-2-one;2,4-ditert-butyl-3,5-dimethyl-1H-pyrrole;2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole;2,4-ditert-butyl-3,5-dimethyl-1,2-thiazol-2-ium;4,5-dimethyl-1,3-di(propan-2-yl)pyrazole?

The canonical SMILES for 4-tert-butyl-2,5-dimethyl-1-propan-2-ylimidazole;4-tert-butyl-3,5-dimethyl-1-propan-2-ylpyrazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;3,5-ditert-butyl-4,6-dimethyl-1H-pyridin-2-one;2,4-ditert-butyl-3,5-dimethyl-1H-pyrrole;2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole;2,4-ditert-butyl-3,5-dimethyl-1,2-thiazol-2-ium;4,5-dimethyl-1,3-di(propan-2-yl)pyrazole is Cc1[nH]c(=O)c(C(C)(C)C)c(C)c1C(C)(C)C.Cc1[nH]c(C(C)(C)C)c(C)c1C(C)(C)C.Cc1c(C(C)(C)C)[nH]c(C(C)(C)C)c1C.Cc1c(C(C)C)nn(C(C)C)c1C.Cc1nc(C(C)(C)C)c(C)n1C(C)C.Cc1nn(C(C)C)c(C)c1C(C)(C)C.Cc1o[n+](C(C)(C)C)c(C)c1C(C)(C)C.Cc1s[n+](C(C)(C)C)c(C)c1C(C)(C)C.

What is the InChIKey of 4-tert-butyl-2,5-dimethyl-1-propan-2-ylimidazole;4-tert-butyl-3,5-dimethyl-1-propan-2-ylpyrazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;3,5-ditert-butyl-4,6-dimethyl-1H-pyridin-2-one;2,4-ditert-butyl-3,5-dimethyl-1H-pyrrole;2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole;2,4-ditert-butyl-3,5-dimethyl-1,2-thiazol-2-ium;4,5-dimethyl-1,3-di(propan-2-yl)pyrazole?

The InChIKey is UVKYMZHCMMCICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO.2C14H25N.C13H24NO.C13H24NS.2C12H22N2.C11H20N2/c1-9-11(14(3,4)5)10(2)16-13(17)12(9)15(6,7)8;1-9-11(13(3,4)5)10(2)15-12(9)14(6,7)8;1-9-10(2)12(14(6,7)8)15-11(9)13(3,4)5;2*1-9-11(12(3,4)5)10(2)15-14(9)13(6,7)8;1-8(2)14-9(3)11(12(5,6)7)13-10(14)4;1-8(2)14-10(4)11(9(3)13-14)12(5,6)7;1-7(2)11-9(5)10(6)13(12-11)8(3)4/h1-8H3,(H,16,17);2*15H,1-8H3;2*1-8H3;2*8H,1-7H3;7-8H,1-6H3/q;;;2*+1;;;.

What are the key properties of 4-tert-butyl-2,5-dimethyl-1-propan-2-ylimidazole;4-tert-butyl-3,5-dimethyl-1-propan-2-ylpyrazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;3,5-ditert-butyl-4,6-dimethyl-1H-pyridin-2-one;2,4-ditert-butyl-3,5-dimethyl-1H-pyrrole;2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole;2,4-ditert-butyl-3,5-dimethyl-1,2-thiazol-2-ium;4,5-dimethyl-1,3-di(propan-2-yl)pyrazole?

4-tert-butyl-2,5-dimethyl-1-propan-2-ylimidazole;4-tert-butyl-3,5-dimethyl-1-propan-2-ylpyrazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;3,5-ditert-butyl-4,6-dimethyl-1H-pyridin-2-one;2,4-ditert-butyl-3,5-dimethyl-1H-pyrrole;2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole;2,4-ditert-butyl-3,5-dimethyl-1,2-thiazol-2-ium;4,5-dimethyl-1,3-di(propan-2-yl)pyrazole has a molecular weight of 1655.78 g/mol, XLogP of 28.94, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2,5-dimethyl-1-propan-2-ylimidazole;4-tert-butyl-3,5-dimethyl-1-propan-2-ylpyrazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;3,5-ditert-butyl-4,6-dimethyl-1H-pyridin-2-one;2,4-ditert-butyl-3,5-dimethyl-1H-pyrrole;2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole;2,4-ditert-butyl-3,5-dimethyl-1,2-thiazol-2-ium;4,5-dimethyl-1,3-di(propan-2-yl)pyrazole is sourced from PubChem (CID 163760437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).