3-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate

C11H19F7N2O5S2 — CID 171042129

IUPAC3-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H19F7N2O5S2/c1-20(2,7-4-8-26(21,22)23)6-3-5-19-27(24,25)11(17,18)9(12,13)10(14,15)16/h19H,3-8H2,1-2H3
InChIKeyYKNXTHVJGQBLAC-UHFFFAOYSA-N
MW456.40 g/mol
LogP1.10
Rot. Bonds11

About 3-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate

3-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 171042129) has the molecular formula C11H19F7N2O5S2 and a molecular weight of 456.40 g/mol. Its IUPAC name is 3-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID171042129
Molecular FormulaC11H19F7N2O5S2
Molecular Weight456.40 g/mol
Exact Mass456.06
IUPAC Name3-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H19F7N2O5S2/c1-20(2,7-4-8-26(21,22)23)6-3-5-19-27(24,25)11(17,18)9(12,13)10(14,15)16/h19H,3-8H2,1-2H3
InChIKeyYKNXTHVJGQBLAC-UHFFFAOYSA-N
XLogP1.10
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate (CID 171042129) is 3-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate is C[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is YKNXTHVJGQBLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F7N2O5S2/c1-20(2,7-4-8-26(21,22)23)6-3-5-19-27(24,25)11(17,18)9(12,13)10(14,15)16/h19H,3-8H2,1-2H3.
What are the key properties of 3-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate?
3-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 456.40 g/mol, XLogP of 1.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 171042129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).