1,2,3,5,6-pentamethylpyrazin-1-ium;1,2,3,4,5-pentamethylpyrazol-2-ium;1,3,4,5,6-pentamethylpyridazin-1-ium;1,2,4,5,6-pentamethylpyrimidin-1-ium;2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium

C55H96N13OS+7 — CID 158407638

About 1,2,3,5,6-pentamethylpyrazin-1-ium;1,2,3,4,5-pentamethylpyrazol-2-ium;1,3,4,5,6-pentamethylpyridazin-1-ium;1,2,4,5,6-pentamethylpyrimidin-1-ium;2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium

1,2,3,5,6-pentamethylpyrazin-1-ium;1,2,3,4,5-pentamethylpyrazol-2-ium;1,3,4,5,6-pentamethylpyridazin-1-ium;1,2,4,5,6-pentamethylpyrimidin-1-ium;2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium (PubChem CID 158407638) has the molecular formula C55H96N13OS+7 and a molecular weight of 987.53 g/mol. Its IUPAC name is 1,2,3,5,6-pentamethylpyrazin-1-ium;1,2,3,4,5-pentamethylpyrazol-2-ium;1,3,4,5,6-pentamethylpyridazin-1-ium;1,2,4,5,6-pentamethylpyrimidin-1-ium;2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium.

Molecular Properties

• Compound Name: 1,2,3,5,6-pentamethylpyrazin-1-ium;1,2,3,4,5-pentamethylpyrazol-2-ium;1,3,4,5,6-pentamethylpyridazin-1-ium;1,2,4,5,6-pentamethylpyrimidin-1-ium;2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium
• PubChem CID: 158407638
• Molecular Formula: C55H96N13OS+7
• Molecular Weight: 987.53 g/mol
• Exact Mass: 986.75
• IUPAC Name: 1,2,3,5,6-pentamethylpyrazin-1-ium;1,2,3,4,5-pentamethylpyrazol-2-ium;1,3,4,5,6-pentamethylpyridazin-1-ium;1,2,4,5,6-pentamethylpyrimidin-1-ium;2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium
• SMILES: Cc1c(C)n(C)[n+](C)c1C.Cc1n[n+](C)c(C)c(C)c1C.Cc1nc(C)[n+](C)c(C)c1C.Cc1nc(C)c(C)[n+](C)c1C.Cc1nn(C)c(C)[n+]1C.Cc1oc(C)[n+](C)c1C.Cc1sc(C)[n+](C)c1C
• InChI: InChI=1S/3C9H15N2.C8H15N2.C7H12NO.C7H12NS.C6H12N3/c1-6-8(3)11(5)9(4)7(2)10-6;1-6-7(2)10-9(4)11(5)8(6)3;1-6-7(2)9(4)11(5)10-8(6)3;1-6-7(2)9(4)10(5)8(6)3;2*1-5-6(2)9-7(3)8(5)4;1-5-7-9(4)6(2)8(5)3/h3*1-5H3;1-5H3;3*1-4H3/q7*+1
• InChIKey: PHDUQDOBCKAQMW-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 101.72 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.53
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6-pentamethylpyrazin-1-ium;1,2,3,4,5-pentamethylpyrazol-2-ium;1,3,4,5,6-pentamethylpyridazin-1-ium;1,2,4,5,6-pentamethylpyrimidin-1-ium;2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium?

The IUPAC name of 1,2,3,5,6-pentamethylpyrazin-1-ium;1,2,3,4,5-pentamethylpyrazol-2-ium;1,3,4,5,6-pentamethylpyridazin-1-ium;1,2,4,5,6-pentamethylpyrimidin-1-ium;2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium (CID 158407638) is 1,2,3,5,6-pentamethylpyrazin-1-ium;1,2,3,4,5-pentamethylpyrazol-2-ium;1,3,4,5,6-pentamethylpyridazin-1-ium;1,2,4,5,6-pentamethylpyrimidin-1-ium;2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium.

What is the SMILES notation for 1,2,3,5,6-pentamethylpyrazin-1-ium;1,2,3,4,5-pentamethylpyrazol-2-ium;1,3,4,5,6-pentamethylpyridazin-1-ium;1,2,4,5,6-pentamethylpyrimidin-1-ium;2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium?

The canonical SMILES for 1,2,3,5,6-pentamethylpyrazin-1-ium;1,2,3,4,5-pentamethylpyrazol-2-ium;1,3,4,5,6-pentamethylpyridazin-1-ium;1,2,4,5,6-pentamethylpyrimidin-1-ium;2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium is Cc1c(C)n(C)[n+](C)c1C.Cc1n[n+](C)c(C)c(C)c1C.Cc1nc(C)[n+](C)c(C)c1C.Cc1nc(C)c(C)[n+](C)c1C.Cc1nn(C)c(C)[n+]1C.Cc1oc(C)[n+](C)c1C.Cc1sc(C)[n+](C)c1C.

What is the InChIKey of 1,2,3,5,6-pentamethylpyrazin-1-ium;1,2,3,4,5-pentamethylpyrazol-2-ium;1,3,4,5,6-pentamethylpyridazin-1-ium;1,2,4,5,6-pentamethylpyrimidin-1-ium;2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium?

The InChIKey is PHDUQDOBCKAQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H15N2.C8H15N2.C7H12NO.C7H12NS.C6H12N3/c1-6-8(3)11(5)9(4)7(2)10-6;1-6-7(2)10-9(4)11(5)8(6)3;1-6-7(2)9(4)11(5)10-8(6)3;1-6-7(2)9(4)10(5)8(6)3;2*1-5-6(2)9-7(3)8(5)4;1-5-7-9(4)6(2)8(5)3/h3*1-5H3;1-5H3;3*1-4H3/q7*+1.

What are the key properties of 1,2,3,5,6-pentamethylpyrazin-1-ium;1,2,3,4,5-pentamethylpyrazol-2-ium;1,3,4,5,6-pentamethylpyridazin-1-ium;1,2,4,5,6-pentamethylpyrimidin-1-ium;2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium?

1,2,3,5,6-pentamethylpyrazin-1-ium;1,2,3,4,5-pentamethylpyrazol-2-ium;1,3,4,5,6-pentamethylpyridazin-1-ium;1,2,4,5,6-pentamethylpyrimidin-1-ium;2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium has a molecular weight of 987.53 g/mol, XLogP of 6.58, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,5,6-pentamethylpyrazin-1-ium;1,2,3,4,5-pentamethylpyrazol-2-ium;1,3,4,5,6-pentamethylpyridazin-1-ium;1,2,4,5,6-pentamethylpyrimidin-1-ium;2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 158407638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).