3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium

C11H20F7N2O6S2+ — CID 139596167

IUPAC3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)O
InChIInChI=1S/C11H19F7N2O6S2/c1-20(2,6-8(21)7-27(22,23)24)5-3-4-19-28(25,26)11(17,18)9(12,13)10(14,15)16/h8,19,21H,3-7H2,1-2H3/p+1
InChIKeyMXUUQVSLPWLSPB-UHFFFAOYSA-O
MW473.41 g/mol
LogP0.41
Rot. Bonds11

About 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium

3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium (PubChem CID 139596167) has the molecular formula C11H20F7N2O6S2+ and a molecular weight of 473.41 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
PubChem CID139596167
Molecular FormulaC11H20F7N2O6S2+
Molecular Weight473.41 g/mol
Exact Mass473.06
IUPAC Name3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)O
InChIInChI=1S/C11H19F7N2O6S2/c1-20(2,6-8(21)7-27(22,23)24)5-3-4-19-28(25,26)11(17,18)9(12,13)10(14,15)16/h8,19,21H,3-7H2,1-2H3/p+1
InChIKeyMXUUQVSLPWLSPB-UHFFFAOYSA-O
XLogP0.41
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 50.41
H-Bond Donors ≤ 53
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-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
The IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium (CID 139596167) is 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium.
What is the SMILES notation for 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
The canonical SMILES for 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium is C[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)O.
What is the InChIKey of 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
The InChIKey is MXUUQVSLPWLSPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19F7N2O6S2/c1-20(2,6-8(21)7-27(22,23)24)5-3-4-19-28(25,26)11(17,18)9(12,13)10(14,15)16/h8,19,21H,3-7H2,1-2H3/p+1.
What are the key properties of 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium has a molecular weight of 473.41 g/mol, XLogP of 0.41, 11 rotatable bonds, 3 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-heptafluoropropylsulfonylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium is sourced from PubChem (CID 139596167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).