3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate

C14H19F13N2O5S2 — CID 15936192

About 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate

3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate (PubChem CID 15936192) has the molecular formula C14H19F13N2O5S2 and a molecular weight of 606.42 g/mol. Its IUPAC name is 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate
• PubChem CID: 15936192
• Molecular Formula: C14H19F13N2O5S2
• Molecular Weight: 606.42 g/mol
• Exact Mass: 606.05
• IUPAC Name: 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)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)C(F)(F)F)CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C14H19F13N2O5S2/c1-29(2,7-4-8-35(30,31)32)6-3-5-28-36(33,34)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h28H,3-8H2,1-2H3
• InChIKey: HQZMVHMXSNFQPY-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 103.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.42
LogP ≤ 5	3.00
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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate?

The IUPAC name of 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate (CID 15936192) is 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate.

What is the SMILES notation for 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate?

The canonical SMILES for 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)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)C(F)(F)F)CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate?

The InChIKey is HQZMVHMXSNFQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F13N2O5S2/c1-29(2,7-4-8-35(30,31)32)6-3-5-28-36(33,34)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h28H,3-8H2,1-2H3.

What are the key properties of 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate?

3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate has a molecular weight of 606.42 g/mol, XLogP of 3.00, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 15936192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).