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

C14H22F11N2O4S+ — CID 139594771

IUPAC2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)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)F
InChIInChI=1S/C14H22F11N2O4S/c1-27(2,7-9-29)6-3-4-26(5-8-28)32(30,31)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h28-29H,3-9H2,1-2H3/q+1
InChIKeyDPRKYPRZEPVBLC-UHFFFAOYSA-N
MW523.39 g/mol
LogP2.13
Rot. Bonds13

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

2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium (PubChem CID 139594771) has the molecular formula C14H22F11N2O4S+ and a molecular weight of 523.39 g/mol. Its IUPAC name is 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium.

Molecular Properties

Compound Name2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium
PubChem CID139594771
Molecular FormulaC14H22F11N2O4S+
Molecular Weight523.39 g/mol
Exact Mass523.11
IUPAC Name2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)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)F
InChIInChI=1S/C14H22F11N2O4S/c1-27(2,7-9-29)6-3-4-26(5-8-28)32(30,31)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h28-29H,3-9H2,1-2H3/q+1
InChIKeyDPRKYPRZEPVBLC-UHFFFAOYSA-N
XLogP2.13
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 52.13
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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Related Compounds

1,1,2,2,3,3,4,4,4-Nonafluoro-N,N-bis(2-hydroxyethyl)butane-1-sulfonamide
CID 118689
1-Pentanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-(2-hydroxyethyl)-
CID 110553
Undecafluoro-N-(2-hydroxyethyl)-N-methyl-1-pentanesulfonamide
CID 110555
1-Butanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-
CID 118686
N-Ethyltridecafluoro-N-(2-hydroxyethyl)hexanesulphonamide
CID 118690
Tridecafluoro-N-(2-hydroxyethyl)-N-propylhexanesulphonamide
CID 3020879
1-propanaminium, n-(2-hydroxyethyl)-n,n-dimethyl-3-((3-sulfopropyl)((1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl)amino)-, inner salt
CID 162332
1-Hexanesulfonamide, N-(3-(dimethylamino)propyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(2-(2-(2-hydroxyethoxy)ethoxy)ethyl)-
CID 3085972
Sodium 3-((3-(dimethylamino)propyl)((tridecafluorohexyl)sulfonyl)amino)-2-hydroxy-1-propanesulfonate
CID 23674242
2-Hydroxy-N-(3-{(2-hydroxy-3-sulfopropyl)[(perfluoropentyl)sulfonyl]amino}propyl)-N,N-dimethyl-3-sulfo-1-propanaminium
CID 139594166
2-Hydroxy-N-(3-{(2-hydroxy-3-sulfopropyl)[(perfluoroethyl)sulfonyl]amino}propyl)-N,N-dimethyl-3-sulfo-1-propanaminium
CID 139596239
2-Hydroxy-N-(3-{(2-hydroxy-3-sulfopropyl)[(perfluorobutyl)sulfonyl]amino}propyl)-N,N-dimethyl-3-sulfo-1-propanaminium
CID 139597864

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium?
The IUPAC name of 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium (CID 139594771) is 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium.
What is the SMILES notation for 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium?
The canonical SMILES for 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)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)F.
What is the InChIKey of 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium?
The InChIKey is DPRKYPRZEPVBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F11N2O4S/c1-27(2,7-9-29)6-3-4-26(5-8-28)32(30,31)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h28-29H,3-9H2,1-2H3/q+1.
What are the key properties of 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium?
2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium has a molecular weight of 523.39 g/mol, XLogP of 2.13, 13 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(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 139594771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).