3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate

C13H19F11N2O5S2 — CID 171042128

About 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate

3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate (PubChem CID 171042128) has the molecular formula C13H19F11N2O5S2 and a molecular weight of 556.42 g/mol. Its IUPAC name is 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate
• PubChem CID: 171042128
• Molecular Formula: C13H19F11N2O5S2
• Molecular Weight: 556.42 g/mol
• Exact Mass: 556.06
• IUPAC Name: 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate
• SMILES: C[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C13H19F11N2O5S2/c1-26(2,7-4-8-32(27,28)29)6-3-5-25-33(30,31)13(23,24)11(18,19)9(14,15)10(16,17)12(20,21)22/h25H,3-8H2,1-2H3
• InChIKey: DNQQNHMQRHDWLQ-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 103.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.42
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate?

The IUPAC name of 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate (CID 171042128) is 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate.

What is the SMILES notation for 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate?

The canonical SMILES for 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate is C[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate?

The InChIKey is DNQQNHMQRHDWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F11N2O5S2/c1-26(2,7-4-8-32(27,28)29)6-3-5-25-33(30,31)13(23,24)11(18,19)9(14,15)10(16,17)12(20,21)22/h25H,3-8H2,1-2H3.

What are the key properties of 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate?

3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate has a molecular weight of 556.42 g/mol, XLogP of 2.37, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 171042128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).