3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium

C11H20F7N2O5S2+ — CID 139598028

IUPAC3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium
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/p+1
InChIKeyYKNXTHVJGQBLAC-UHFFFAOYSA-O
MW457.41 g/mol
LogP1.44
Rot. Bonds11

About 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium

3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 139598028) has the molecular formula C11H20F7N2O5S2+ and a molecular weight of 457.41 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID139598028
Molecular FormulaC11H20F7N2O5S2+
Molecular Weight457.41 g/mol
Exact Mass457.07
IUPAC Name3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium
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/p+1
InChIKeyYKNXTHVJGQBLAC-UHFFFAOYSA-O
XLogP1.44
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium (CID 139598028) is 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium 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-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is YKNXTHVJGQBLAC-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium?
3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 457.41 g/mol, XLogP of 1.44, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 139598028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).