2-[2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-dimethylazaniumyl]acetate

C26H24F26N2O6 — CID 58912397

About 2-[2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-dimethylazaniumyl]acetate

2-[2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-dimethylazaniumyl]acetate (PubChem CID 58912397) has the molecular formula C26H24F26N2O6 and a molecular weight of 954.43 g/mol. Its IUPAC name is 2-[2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-dimethylazaniumyl]acetate.

Molecular Properties

• Compound Name: 2-[2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-dimethylazaniumyl]acetate
• PubChem CID: 58912397
• Molecular Formula: C26H24F26N2O6
• Molecular Weight: 954.43 g/mol
• Exact Mass: 954.12
• IUPAC Name: 2-[2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-dimethylazaniumyl]acetate
• SMILES: C[N+](C)(CCNC(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]
• InChI: InChI=1S/C26H24F26N2O6/c1-54(2,10-12(55)56)6-5-53-11(14(58)60-8-4-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52)9-13(57)59-7-3-15(27,28)17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49/h11,53H,3-10H2,1-2H3
• InChIKey: VPARZDBIHAJOKP-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 104.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.43
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-dimethylazaniumyl]acetate?

The IUPAC name of 2-[2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-dimethylazaniumyl]acetate (CID 58912397) is 2-[2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-dimethylazaniumyl]acetate.

What is the SMILES notation for 2-[2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-dimethylazaniumyl]acetate?

The canonical SMILES for 2-[2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-dimethylazaniumyl]acetate is C[N+](C)(CCNC(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-].

What is the InChIKey of 2-[2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-dimethylazaniumyl]acetate?

The InChIKey is VPARZDBIHAJOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F26N2O6/c1-54(2,10-12(55)56)6-5-53-11(14(58)60-8-4-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52)9-13(57)59-7-3-15(27,28)17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49/h11,53H,3-10H2,1-2H3.

What are the key properties of 2-[2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-dimethylazaniumyl]acetate?

2-[2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-dimethylazaniumyl]acetate has a molecular weight of 954.43 g/mol, XLogP of 6.51, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 58912397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).