2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-dimethylazaniumyl]acetate

C15H15F17N2O4S — CID 14496520

About 2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-dimethylazaniumyl]acetate

2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-dimethylazaniumyl]acetate (PubChem CID 14496520) has the molecular formula C15H15F17N2O4S and a molecular weight of 642.33 g/mol. Its IUPAC name is 2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-dimethylazaniumyl]acetate.

Molecular Properties

• Compound Name: 2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-dimethylazaniumyl]acetate
• PubChem CID: 14496520
• Molecular Formula: C15H15F17N2O4S
• Molecular Weight: 642.33 g/mol
• Exact Mass: 642.05
• IUPAC Name: 2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-dimethylazaniumyl]acetate
• SMILES: C[N+](C)(CCCNS(=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)CC(=O)[O-]
• InChI: InChI=1S/C15H15F17N2O4S/c1-34(2,6-7(35)36)5-3-4-33-39(37,38)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h33H,3-6H2,1-2H3
• InChIKey: HFVPHRJCTIRZEM-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 86.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.33
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-dimethylazaniumyl]acetate?

The IUPAC name of 2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-dimethylazaniumyl]acetate (CID 14496520) is 2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-dimethylazaniumyl]acetate.

What is the SMILES notation for 2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-dimethylazaniumyl]acetate?

The canonical SMILES for 2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-dimethylazaniumyl]acetate is C[N+](C)(CCCNS(=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)CC(=O)[O-].

What is the InChIKey of 2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-dimethylazaniumyl]acetate?

The InChIKey is HFVPHRJCTIRZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F17N2O4S/c1-34(2,6-7(35)36)5-3-4-33-39(37,38)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h33H,3-6H2,1-2H3.

What are the key properties of 2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-dimethylazaniumyl]acetate?

2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-dimethylazaniumyl]acetate has a molecular weight of 642.33 g/mol, XLogP of 3.09, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 14496520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).