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

C11H22F5N2O4S+ — CID 139595724

IUPAC2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCO)CCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H22F5N2O4S/c1-18(2,7-9-20)6-3-4-17(5-8-19)23(21,22)11(15,16)10(12,13)14/h19-20H,3-9H2,1-2H3/q+1
InChIKeyKGHHSGOWWRCKMM-UHFFFAOYSA-N
MW373.36 g/mol
LogP0.22
Rot. Bonds10

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

2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium (PubChem CID 139595724) has the molecular formula C11H22F5N2O4S+ and a molecular weight of 373.36 g/mol. Its IUPAC name is 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium.

Molecular Properties

Compound Name2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium
PubChem CID139595724
Molecular FormulaC11H22F5N2O4S+
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Name2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCO)CCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H22F5N2O4S/c1-18(2,7-9-20)6-3-4-17(5-8-19)23(21,22)11(15,16)10(12,13)14/h19-20H,3-9H2,1-2H3/q+1
InChIKeyKGHHSGOWWRCKMM-UHFFFAOYSA-N
XLogP0.22
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 50.22
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(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium?
The IUPAC name of 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium (CID 139595724) is 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium.
What is the SMILES notation for 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium?
The canonical SMILES for 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium is C[N+](C)(CCO)CCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium?
The InChIKey is KGHHSGOWWRCKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F5N2O4S/c1-18(2,7-9-20)6-3-4-17(5-8-19)23(21,22)11(15,16)10(12,13)14/h19-20H,3-9H2,1-2H3/q+1.
What are the key properties of 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium?
2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium has a molecular weight of 373.36 g/mol, XLogP of 0.22, 10 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(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 139595724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).