3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium;ethyl sulfate

C14H25F9N2O6S2 — CID 165360019

About 3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium;ethyl sulfate

3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium;ethyl sulfate (PubChem CID 165360019) has the molecular formula C14H25F9N2O6S2 and a molecular weight of 552.48 g/mol. Its IUPAC name is 3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium;ethyl sulfate.

Molecular Properties

• Compound Name: 3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium;ethyl sulfate
• PubChem CID: 165360019
• Molecular Formula: C14H25F9N2O6S2
• Molecular Weight: 552.48 g/mol
• Exact Mass: 552.10
• IUPAC Name: 3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium;ethyl sulfate
• SMILES: CCN(CCC[N+](C)(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCOS(=O)(=O)[O-]
• InChI: InChI=1S/C12H20F9N2O2S.C2H6O4S/c1-5-22(7-6-8-23(2,3)4)26(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19;1-2-6-7(3,4)5/h5-8H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
• InChIKey: ODLUOWTUDRELMG-UHFFFAOYSA-M
• XLogP: 2.64
• TPSA: 103.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium;ethyl sulfate?

The IUPAC name of 3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium;ethyl sulfate (CID 165360019) is 3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium;ethyl sulfate.

What is the SMILES notation for 3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium;ethyl sulfate?

The canonical SMILES for 3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium;ethyl sulfate is CCN(CCC[N+](C)(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCOS(=O)(=O)[O-].

What is the InChIKey of 3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium;ethyl sulfate?

The InChIKey is ODLUOWTUDRELMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20F9N2O2S.C2H6O4S/c1-5-22(7-6-8-23(2,3)4)26(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19;1-2-6-7(3,4)5/h5-8H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.

What are the key properties of 3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium;ethyl sulfate?

3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium;ethyl sulfate has a molecular weight of 552.48 g/mol, XLogP of 2.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium;ethyl sulfate is sourced from PubChem (CID 165360019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).