UCXIZMRPKLEIHT-UHFFFAOYSA-N

C₁₁H₁₈F₆N₄O₆S₂ — CID 161057242

About UCXIZMRPKLEIHT-UHFFFAOYSA-N

UCXIZMRPKLEIHT-UHFFFAOYSA-N (PubChem CID 161057242) has the molecular formula C₁₁H₁₈F₆N₄O₆S₂ and a molecular weight of 480.41 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2H-imidazole;1H-imidazole;bis(trifluoromethanesulfonic acid).

Molecular Properties

• Compound Name: UCXIZMRPKLEIHT-UHFFFAOYSA-N
• PubChem CID: 161057242
• Molecular Formula: C₁₁H₁₈F₆N₄O₆S₂
• Molecular Weight: 480.41 g/mol
• Exact Mass: 480.06
• IUPAC Name: 1-ethyl-3-methyl-2H-imidazole;1H-imidazole;bis(trifluoromethanesulfonic acid)
• SMILES: CCN1C=CN(C)C1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.c1c[nH]cn1
• InChI: InChI=1S/C6H12N2.C3H4N2.2CHF3O3S/c1-3-8-5-4-7(2)6-8;1-2-5-3-4-1;2*2-1(3,4)8(5,6)7/h4-5H,3,6H2,1-2H3;1-3H,(H,4,5);2*(H,5,6,7)
• InChIKey: UCXIZMRPKLEIHT-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 143.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.41
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of UCXIZMRPKLEIHT-UHFFFAOYSA-N?

The IUPAC name of UCXIZMRPKLEIHT-UHFFFAOYSA-N (CID 161057242) is 1-ethyl-3-methyl-2H-imidazole;1H-imidazole;bis(trifluoromethanesulfonic acid).

What is the SMILES notation for UCXIZMRPKLEIHT-UHFFFAOYSA-N?

The canonical SMILES for UCXIZMRPKLEIHT-UHFFFAOYSA-N is CCN1C=CN(C)C1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.c1c[nH]cn1.

What is the InChIKey of UCXIZMRPKLEIHT-UHFFFAOYSA-N?

The InChIKey is UCXIZMRPKLEIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.C3H4N2.2CHF3O3S/c1-3-8-5-4-7(2)6-8;1-2-5-3-4-1;2*2-1(3,4)8(5,6)7/h4-5H,3,6H2,1-2H3;1-3H,(H,4,5);2*(H,5,6,7).

What are the key properties of UCXIZMRPKLEIHT-UHFFFAOYSA-N?

UCXIZMRPKLEIHT-UHFFFAOYSA-N has a molecular weight of 480.41 g/mol, XLogP of 1.88, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for UCXIZMRPKLEIHT-UHFFFAOYSA-N is sourced from PubChem (CID 161057242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161057242 — identifiers, structure, computed properties (public domain)

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