1,4-ditert-butyl-2,5-dimethylimidazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;1,3-ditert-butyl-4,5-dimethylpyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;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

C108H195N11O2S+2 — CID 163973033

About 1,4-ditert-butyl-2,5-dimethylimidazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;1,3-ditert-butyl-4,5-dimethylpyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;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

1,4-ditert-butyl-2,5-dimethylimidazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;1,3-ditert-butyl-4,5-dimethylpyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;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 (PubChem CID 163973033) has the molecular formula C108H195N11O2S+2 and a molecular weight of 1711.89 g/mol. Its IUPAC name is 1,4-ditert-butyl-2,5-dimethylimidazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;1,3-ditert-butyl-4,5-dimethylpyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;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.

Molecular Properties

• Compound Name: 1,4-ditert-butyl-2,5-dimethylimidazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;1,3-ditert-butyl-4,5-dimethylpyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;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
• PubChem CID: 163973033
• Molecular Formula: C108H195N11O2S+2
• Molecular Weight: 1711.89 g/mol
• Exact Mass: 1710.52
• IUPAC Name: 1,4-ditert-butyl-2,5-dimethylimidazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;1,3-ditert-butyl-4,5-dimethylpyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;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
• 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)C)nn(C(C)(C)C)c1C.Cc1nc(C(C)(C)C)c(C)n1C(C)(C)C.Cc1nn(C(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.3C13H24N2.C13H24NO.C13H24NS/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;1-9-11(12(3,4)5)14-10(2)15(9)13(6,7)8;1-9-11(12(3,4)5)10(2)15(14-9)13(6,7)8;1-9-10(2)15(13(6,7)8)14-11(9)12(3,4)5;2*1-9-11(12(3,4)5)10(2)15-14(9)13(6,7)8/h1-8H3,(H,16,17);2*15H,1-8H3;5*1-8H3/q;;;;;;2*+1
• InChIKey: DKADGZGVQJXHEU-UHFFFAOYSA-N
• XLogP: 29.64
• TPSA: 138.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1711.89
LogP ≤ 5	29.64
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 1,4-ditert-butyl-2,5-dimethylimidazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;1,3-ditert-butyl-4,5-dimethylpyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;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?

The IUPAC name of 1,4-ditert-butyl-2,5-dimethylimidazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;1,3-ditert-butyl-4,5-dimethylpyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;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 (CID 163973033) is 1,4-ditert-butyl-2,5-dimethylimidazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;1,3-ditert-butyl-4,5-dimethylpyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;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.

What is the SMILES notation for 1,4-ditert-butyl-2,5-dimethylimidazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;1,3-ditert-butyl-4,5-dimethylpyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;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?

The canonical SMILES for 1,4-ditert-butyl-2,5-dimethylimidazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;1,3-ditert-butyl-4,5-dimethylpyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;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 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)C)nn(C(C)(C)C)c1C.Cc1nc(C(C)(C)C)c(C)n1C(C)(C)C.Cc1nn(C(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 1,4-ditert-butyl-2,5-dimethylimidazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;1,3-ditert-butyl-4,5-dimethylpyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;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?

The InChIKey is DKADGZGVQJXHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO.2C14H25N.3C13H24N2.C13H24NO.C13H24NS/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;1-9-11(12(3,4)5)14-10(2)15(9)13(6,7)8;1-9-11(12(3,4)5)10(2)15(14-9)13(6,7)8;1-9-10(2)15(13(6,7)8)14-11(9)12(3,4)5;2*1-9-11(12(3,4)5)10(2)15-14(9)13(6,7)8/h1-8H3,(H,16,17);2*15H,1-8H3;5*1-8H3/q;;;;;;2*+1.

What are the key properties of 1,4-ditert-butyl-2,5-dimethylimidazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;1,3-ditert-butyl-4,5-dimethylpyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;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?

1,4-ditert-butyl-2,5-dimethylimidazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;1,3-ditert-butyl-4,5-dimethylpyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;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 has a molecular weight of 1711.89 g/mol, XLogP of 29.64, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-ditert-butyl-2,5-dimethylimidazole;2,4-ditert-butyl-3,5-dimethyl-1,2-oxazol-2-ium;1,3-ditert-butyl-4,5-dimethylpyrazole;1,4-ditert-butyl-3,5-dimethylpyrazole;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 is sourced from PubChem (CID 163973033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).