2-[2-[2-[2-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propan-2-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-trimethylazanium chloride

C24H36ClF17N2O6S — CID 162396584

About 2-[2-[2-[2-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propan-2-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-trimethylazanium chloride

2-[2-[2-[2-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propan-2-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-trimethylazanium chloride (PubChem CID 162396584) has the molecular formula C24H36ClF17N2O6S and a molecular weight of 839.05 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propan-2-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-trimethylazanium chloride.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propan-2-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-trimethylazanium chloride
• PubChem CID: 162396584
• Molecular Formula: C24H36ClF17N2O6S
• Molecular Weight: 839.05 g/mol
• Exact Mass: 838.17
• IUPAC Name: 2-[2-[2-[2-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propan-2-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-trimethylazanium chloride
• SMILES: CC(C)N(CCOCCOCCOCCOCC[N+](C)(C)C)S(=O)(=O)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.[Cl-]
• InChI: InChI=1S/C24H36F17N2O6S.ClH/c1-16(2)42(6-8-46-10-12-48-14-15-49-13-11-47-9-7-43(3,4)5)50(44,45)24(40,41)22(35,36)20(31,32)18(27,28)17(25,26)19(29,30)21(33,34)23(37,38)39;/h16H,6-15H2,1-5H3;1H/q+1;/p-1
• InChIKey: SMZRXQWFJPJILB-UHFFFAOYSA-M
• XLogP: 2.77
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	839.05
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[2-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propan-2-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-trimethylazanium chloride?

The IUPAC name of 2-[2-[2-[2-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propan-2-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-trimethylazanium chloride (CID 162396584) is 2-[2-[2-[2-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propan-2-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-trimethylazanium chloride.

What is the SMILES notation for 2-[2-[2-[2-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propan-2-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-trimethylazanium chloride?

The canonical SMILES for 2-[2-[2-[2-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propan-2-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-trimethylazanium chloride is CC(C)N(CCOCCOCCOCCOCC[N+](C)(C)C)S(=O)(=O)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.[Cl-].

What is the InChIKey of 2-[2-[2-[2-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propan-2-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-trimethylazanium chloride?

The InChIKey is SMZRXQWFJPJILB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H36F17N2O6S.ClH/c1-16(2)42(6-8-46-10-12-48-14-15-49-13-11-47-9-7-43(3,4)5)50(44,45)24(40,41)22(35,36)20(31,32)18(27,28)17(25,26)19(29,30)21(33,34)23(37,38)39;/h16H,6-15H2,1-5H3;1H/q+1;/p-1.

What are the key properties of 2-[2-[2-[2-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propan-2-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-trimethylazanium chloride?

2-[2-[2-[2-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propan-2-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-trimethylazanium chloride has a molecular weight of 839.05 g/mol, XLogP of 2.77, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propan-2-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-trimethylazanium chloride is sourced from PubChem (CID 162396584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).