1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,4,5-pentamethylpyrrole;tris(1,3,4,5-tetramethylpyrazole);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole

C55H93N14OS+ — CID 161450496

About 1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,4,5-pentamethylpyrrole;tris(1,3,4,5-tetramethylpyrazole);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole

1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,4,5-pentamethylpyrrole;tris(1,3,4,5-tetramethylpyrazole);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole (PubChem CID 161450496) has the molecular formula C55H93N14OS+ and a molecular weight of 998.51 g/mol. Its IUPAC name is 1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,4,5-pentamethylpyrrole;tris(1,3,4,5-tetramethylpyrazole);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,4,5-pentamethylpyrrole;tris(1,3,4,5-tetramethylpyrazole);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole
• PubChem CID: 161450496
• Molecular Formula: C55H93N14OS+
• Molecular Weight: 998.51 g/mol
• Exact Mass: 997.74
• IUPAC Name: 1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,4,5-pentamethylpyrrole;tris(1,3,4,5-tetramethylpyrazole);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole
• SMILES: Cc1c(C)[n+](C)c(C)n1C.Cc1c(C)c(C)n(C)c1C.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)s1.Cc1nn(C)c(C)c1C.Cc1nn(C)c(C)c1C.Cc1nn(C)c(C)c1C.Cc1nnc(C)n1C
• InChI: InChI=1S/C9H15N.C8H15N2.3C7H12N2.C6H9NO.C6H9NS.C5H9N3/c1-6-7(2)9(4)10(5)8(6)3;1-6-7(2)10(5)8(3)9(6)4;3*1-5-6(2)8-9(4)7(5)3;2*1-4-5(2)8-6(3)7-4;1-4-6-7-5(2)8(4)3/h2*1-5H3;3*1-4H3;3*1-3H3/q;+1
• InChIKey: UCMNPHMBSQZJNW-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 136.83 Ų
• H-Bond Acceptors: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.51
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,4,5-pentamethylpyrrole;tris(1,3,4,5-tetramethylpyrazole);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole?

The IUPAC name of 1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,4,5-pentamethylpyrrole;tris(1,3,4,5-tetramethylpyrazole);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole (CID 161450496) is 1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,4,5-pentamethylpyrrole;tris(1,3,4,5-tetramethylpyrazole);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole.

What is the SMILES notation for 1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,4,5-pentamethylpyrrole;tris(1,3,4,5-tetramethylpyrazole);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole?

The canonical SMILES for 1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,4,5-pentamethylpyrrole;tris(1,3,4,5-tetramethylpyrazole);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole is Cc1c(C)[n+](C)c(C)n1C.Cc1c(C)c(C)n(C)c1C.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)s1.Cc1nn(C)c(C)c1C.Cc1nn(C)c(C)c1C.Cc1nn(C)c(C)c1C.Cc1nnc(C)n1C.

What is the InChIKey of 1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,4,5-pentamethylpyrrole;tris(1,3,4,5-tetramethylpyrazole);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole?

The InChIKey is UCMNPHMBSQZJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N.C8H15N2.3C7H12N2.C6H9NO.C6H9NS.C5H9N3/c1-6-7(2)9(4)10(5)8(6)3;1-6-7(2)10(5)8(3)9(6)4;3*1-5-6(2)8-9(4)7(5)3;2*1-4-5(2)8-6(3)7-4;1-4-6-7-5(2)8(4)3/h2*1-5H3;3*1-4H3;3*1-3H3/q;+1;;;;;;.

What are the key properties of 1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,4,5-pentamethylpyrrole;tris(1,3,4,5-tetramethylpyrazole);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole?

1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,4,5-pentamethylpyrrole;tris(1,3,4,5-tetramethylpyrazole);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole has a molecular weight of 998.51 g/mol, XLogP of 11.17, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,4,5-pentamethylpyrrole;tris(1,3,4,5-tetramethylpyrazole);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole;3,4,5-trimethyl-1,2,4-triazole is sourced from PubChem (CID 161450496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).