2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium

C15H22F13N2O4S+ — CID 139596844

IUPAC2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCO)CCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H22F13N2O4S/c1-30(2,7-9-32)6-3-4-29(5-8-31)35(33,34)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h31-32H,3-9H2,1-2H3/q+1
InChIKeyQWCSJPDFPIQWOG-UHFFFAOYSA-N
MW573.39 g/mol
LogP2.77
Rot. Bonds14

About 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium

2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium (PubChem CID 139596844) has the molecular formula C15H22F13N2O4S+ and a molecular weight of 573.39 g/mol. Its IUPAC name is 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium.

Molecular Properties

Compound Name2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
PubChem CID139596844
Molecular FormulaC15H22F13N2O4S+
Molecular Weight573.39 g/mol
Exact Mass573.11
IUPAC Name2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCO)CCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H22F13N2O4S/c1-30(2,7-9-32)6-3-4-29(5-8-31)35(33,34)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h31-32H,3-9H2,1-2H3/q+1
InChIKeyQWCSJPDFPIQWOG-UHFFFAOYSA-N
XLogP2.77
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium?
The IUPAC name of 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium (CID 139596844) is 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium.
What is the SMILES notation for 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium?
The canonical SMILES for 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium is C[N+](C)(CCO)CCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium?
The InChIKey is QWCSJPDFPIQWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F13N2O4S/c1-30(2,7-9-32)6-3-4-29(5-8-31)35(33,34)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h31-32H,3-9H2,1-2H3/q+1.
What are the key properties of 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium?
2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium has a molecular weight of 573.39 g/mol, XLogP of 2.77, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 139596844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).