1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole

C25H25F21N6O4 — CID 132582703

About 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole

1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole (PubChem CID 132582703) has the molecular formula C25H25F21N6O4 and a molecular weight of 872.47 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole.

Molecular Properties

• Compound Name: 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole
• PubChem CID: 132582703
• Molecular Formula: C25H25F21N6O4
• Molecular Weight: 872.47 g/mol
• Exact Mass: 872.16
• IUPAC Name: 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole
• SMILES: COCCOCCOCCn1cc(COCc2cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)nn1
• InChI: InChI=1S/C25H25F21N6O4/c1-53-6-7-55-9-8-54-5-4-52-11-15(48-50-52)13-56-12-14-10-51(49-47-14)3-2-16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(38,39)23(40,41)24(42,43)25(44,45)46/h10-11H,2-9,12-13H2,1H3
• InChIKey: GHHNHCYLDFPDKU-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 98.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.47
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole?

The IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole (CID 132582703) is 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole.

What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole?

The canonical SMILES for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole is COCCOCCOCCn1cc(COCc2cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)nn1.

What is the InChIKey of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole?

The InChIKey is GHHNHCYLDFPDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F21N6O4/c1-53-6-7-55-9-8-54-5-4-52-11-15(48-50-52)13-56-12-14-10-51(49-47-14)3-2-16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(38,39)23(40,41)24(42,43)25(44,45)46/h10-11H,2-9,12-13H2,1H3.

What are the key properties of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole?

1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole has a molecular weight of 872.47 g/mol, XLogP of 6.94, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole is sourced from PubChem (CID 132582703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).