3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-hexyl-1,2-dihydroimidazol-1-ium iodide

C19H22F17IN2 — CID 141282735

About 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-hexyl-1,2-dihydroimidazol-1-ium iodide

3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-hexyl-1,2-dihydroimidazol-1-ium iodide (PubChem CID 141282735) has the molecular formula C19H22F17IN2 and a molecular weight of 728.27 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-hexyl-1,2-dihydroimidazol-1-ium iodide.

Molecular Properties

• Compound Name: 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-hexyl-1,2-dihydroimidazol-1-ium iodide
• PubChem CID: 141282735
• Molecular Formula: C19H22F17IN2
• Molecular Weight: 728.27 g/mol
• Exact Mass: 728.06
• IUPAC Name: 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-hexyl-1,2-dihydroimidazol-1-ium iodide
• SMILES: CCCCCC[NH+]1C=CN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.[I-]
• InChI: InChI=1S/C19H21F17N2.HI/c1-2-3-4-5-7-37-9-10-38(11-37)8-6-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36;/h9-10H,2-8,11H2,1H3;1H
• InChIKey: YAOYBJZYFTVJIP-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 7.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.27
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-hexyl-1,2-dihydroimidazol-1-ium iodide?

The IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-hexyl-1,2-dihydroimidazol-1-ium iodide (CID 141282735) is 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-hexyl-1,2-dihydroimidazol-1-ium iodide.

What is the SMILES notation for 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-hexyl-1,2-dihydroimidazol-1-ium iodide?

The canonical SMILES for 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-hexyl-1,2-dihydroimidazol-1-ium iodide is CCCCCC[NH+]1C=CN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.[I-].

What is the InChIKey of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-hexyl-1,2-dihydroimidazol-1-ium iodide?

The InChIKey is YAOYBJZYFTVJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F17N2.HI/c1-2-3-4-5-7-37-9-10-38(11-37)8-6-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36;/h9-10H,2-8,11H2,1H3;1H.

What are the key properties of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-hexyl-1,2-dihydroimidazol-1-ium iodide?

3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-hexyl-1,2-dihydroimidazol-1-ium iodide has a molecular weight of 728.27 g/mol, XLogP of 3.60, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1-hexyl-1,2-dihydroimidazol-1-ium iodide is sourced from PubChem (CID 141282735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).