1,3-bis(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yl)imidazol-1-ium iodide

C15H3F26IN2 — CID 141370471

About 1,3-bis(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yl)imidazol-1-ium iodide

1,3-bis(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yl)imidazol-1-ium iodide (PubChem CID 141370471) has the molecular formula C15H3F26IN2 and a molecular weight of 832.05 g/mol. Its IUPAC name is 1,3-bis(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yl)imidazol-1-ium iodide.

Molecular Properties

• Compound Name: 1,3-bis(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yl)imidazol-1-ium iodide
• PubChem CID: 141370471
• Molecular Formula: C15H3F26IN2
• Molecular Weight: 832.05 g/mol
• Exact Mass: 831.89
• IUPAC Name: 1,3-bis(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yl)imidazol-1-ium iodide
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(n1cc[n+](C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1)C(F)(F)F.[I-]
• InChI: InChI=1S/C15H3F26N2.HI/c16-4(17,8(24,25)12(30,31)32)6(20,21)10(28,14(36,37)38)42-1-2-43(3-42)11(29,15(39,40)41)7(22,23)5(18,19)9(26,27)13(33,34)35;/h1-3H;1H/q+1;/p-1
• InChIKey: BLNYIYIZJWYNCO-UHFFFAOYSA-M
• XLogP: 5.09
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.05
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yl)imidazol-1-ium iodide?

The IUPAC name of 1,3-bis(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yl)imidazol-1-ium iodide (CID 141370471) is 1,3-bis(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yl)imidazol-1-ium iodide.

What is the SMILES notation for 1,3-bis(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yl)imidazol-1-ium iodide?

The canonical SMILES for 1,3-bis(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yl)imidazol-1-ium iodide is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(n1cc[n+](C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1)C(F)(F)F.[I-].

What is the InChIKey of 1,3-bis(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yl)imidazol-1-ium iodide?

The InChIKey is BLNYIYIZJWYNCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H3F26N2.HI/c16-4(17,8(24,25)12(30,31)32)6(20,21)10(28,14(36,37)38)42-1-2-43(3-42)11(29,15(39,40)41)7(22,23)5(18,19)9(26,27)13(33,34)35;/h1-3H;1H/q+1;/p-1.

What are the key properties of 1,3-bis(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yl)imidazol-1-ium iodide?

1,3-bis(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yl)imidazol-1-ium iodide has a molecular weight of 832.05 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(1,1,1,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-2-yl)imidazol-1-ium iodide is sourced from PubChem (CID 141370471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).