ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-3-propan-2-yl-1H-pyrazol-2-ium

C54H109N12+ — CID 159282552

About ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-3-propan-2-yl-1H-pyrazol-2-ium

ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-3-propan-2-yl-1H-pyrazol-2-ium (PubChem CID 159282552) has the molecular formula C54H109N12+ and a molecular weight of 926.55 g/mol. Its IUPAC name is ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-3-propan-2-yl-1H-pyrazol-2-ium.

Molecular Properties

• Compound Name: ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-3-propan-2-yl-1H-pyrazol-2-ium
• PubChem CID: 159282552
• Molecular Formula: C54H109N12+
• Molecular Weight: 926.55 g/mol
• Exact Mass: 925.89
• IUPAC Name: ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-3-propan-2-yl-1H-pyrazol-2-ium
• SMILES: CC.CC.CC.CC.CC.CC.CC(C)c1cc[nH][n+]1C.CC(C)c1ccn(C)n1.CC(C)c1cn(C)cn1.CC(C)c1cncn1C.CC(C)c1cnn(C)c1.CC(C)c1nccn1C
• InChI: InChI=1S/6C7H12N2.6C2H6/c1-6(2)7-4-9(3)5-8-7;1-6(2)7-4-8-5-9(7)3;1-6(2)7-4-8-9(3)5-7;1-6(2)7-8-4-5-9(7)3;1-6(2)7-4-5-9(3)8-7;1-6(2)7-4-5-8-9(7)3;6*1-2/h6*4-6H,1-3H3;6*1-2H3/p+1
• InChIKey: NBPHJIJTWNRPTR-UHFFFAOYSA-O
• XLogP: 14.84
• TPSA: 108.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.55
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-3-propan-2-yl-1H-pyrazol-2-ium?

The IUPAC name of ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-3-propan-2-yl-1H-pyrazol-2-ium (CID 159282552) is ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-3-propan-2-yl-1H-pyrazol-2-ium.

What is the SMILES notation for ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-3-propan-2-yl-1H-pyrazol-2-ium?

The canonical SMILES for ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-3-propan-2-yl-1H-pyrazol-2-ium is CC.CC.CC.CC.CC.CC.CC(C)c1cc[nH][n+]1C.CC(C)c1ccn(C)n1.CC(C)c1cn(C)cn1.CC(C)c1cncn1C.CC(C)c1cnn(C)c1.CC(C)c1nccn1C.

What is the InChIKey of ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-3-propan-2-yl-1H-pyrazol-2-ium?

The InChIKey is NBPHJIJTWNRPTR-UHFFFAOYSA-O. The full InChI is InChI=1S/6C7H12N2.6C2H6/c1-6(2)7-4-9(3)5-8-7;1-6(2)7-4-8-5-9(7)3;1-6(2)7-4-8-9(3)5-7;1-6(2)7-8-4-5-9(7)3;1-6(2)7-4-5-9(3)8-7;1-6(2)7-4-5-8-9(7)3;6*1-2/h6*4-6H,1-3H3;6*1-2H3/p+1.

What are the key properties of ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-3-propan-2-yl-1H-pyrazol-2-ium?

ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-3-propan-2-yl-1H-pyrazol-2-ium has a molecular weight of 926.55 g/mol, XLogP of 14.84, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-3-propan-2-yl-1H-pyrazol-2-ium is sourced from PubChem (CID 159282552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).