3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium

C13H24F7N2O6S2+ — CID 139597225

IUPAC3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium
SMILESC[N+](C)(CCO)CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H23F7N2O6S2/c1-22(2,8-9-23)7-3-5-21(6-4-10-29(24,25)26)30(27,28)13(19,20)11(14,15)12(16,17)18/h23H,3-10H2,1-2H3/p+1
InChIKeyTXCJDGOAAYKATG-UHFFFAOYSA-O
MW501.46 g/mol
LogP1.15
Rot. Bonds13

About 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium

3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium (PubChem CID 139597225) has the molecular formula C13H24F7N2O6S2+ and a molecular weight of 501.46 g/mol. Its IUPAC name is 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Name3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium
PubChem CID139597225
Molecular FormulaC13H24F7N2O6S2+
Molecular Weight501.46 g/mol
Exact Mass501.10
IUPAC Name3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium
SMILESC[N+](C)(CCO)CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H23F7N2O6S2/c1-22(2,8-9-23)7-3-5-21(6-4-10-29(24,25)26)30(27,28)13(19,20)11(14,15)12(16,17)18/h23H,3-10H2,1-2H3/p+1
InChIKeyTXCJDGOAAYKATG-UHFFFAOYSA-O
XLogP1.15
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium?
The IUPAC name of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium (CID 139597225) is 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium?
The canonical SMILES for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium is C[N+](C)(CCO)CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium?
The InChIKey is TXCJDGOAAYKATG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23F7N2O6S2/c1-22(2,8-9-23)7-3-5-21(6-4-10-29(24,25)26)30(27,28)13(19,20)11(14,15)12(16,17)18/h23H,3-10H2,1-2H3/p+1.
What are the key properties of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium?
3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 501.46 g/mol, XLogP of 1.15, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 139597225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).