1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium

C26H30F18N4O3+2 — CID 102468051

About 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium

1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium (PubChem CID 102468051) has the molecular formula C26H30F18N4O3+2 and a molecular weight of 788.51 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium.

Molecular Properties

• Compound Name: 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium
• PubChem CID: 102468051
• Molecular Formula: C26H30F18N4O3+2
• Molecular Weight: 788.51 g/mol
• Exact Mass: 788.20
• IUPAC Name: 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[n+]1ccn(CCOCCOCCOCCn2cc[n+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)c1
• InChI: InChI=1S/C26H30F18N4O3/c27-19(28,21(31,32)23(35,36)25(39,40)41)1-3-45-5-7-47(17-45)9-11-49-13-15-51-16-14-50-12-10-48-8-6-46(18-48)4-2-20(29,30)22(33,34)24(37,38)26(42,43)44/h5-8,17-18H,1-4,9-16H2/q+2
• InChIKey: MAAKYHQXPDYTCC-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 45.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.51
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium?

The IUPAC name of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium (CID 102468051) is 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium.

What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium?

The canonical SMILES for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[n+]1ccn(CCOCCOCCOCCn2cc[n+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)c1.

What is the InChIKey of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium?

The InChIKey is MAAKYHQXPDYTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F18N4O3/c27-19(28,21(31,32)23(35,36)25(39,40)41)1-3-45-5-7-47(17-45)9-11-49-13-15-51-16-14-50-12-10-48-8-6-46(18-48)4-2-20(29,30)22(33,34)24(37,38)26(42,43)44/h5-8,17-18H,1-4,9-16H2/q+2.

What are the key properties of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium?

1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium has a molecular weight of 788.51 g/mol, XLogP of 6.33, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium is sourced from PubChem (CID 102468051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).