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

C13H22F9N2O4S+ — CID 139595660

IUPAC2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCO)CCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H22F9N2O4S/c1-24(2,7-9-26)6-3-4-23(5-8-25)29(27,28)13(21,22)11(16,17)10(14,15)12(18,19)20/h25-26H,3-9H2,1-2H3/q+1
InChIKeyJWBCFCBYPBNIEC-UHFFFAOYSA-N
MW473.38 g/mol
LogP1.50
Rot. Bonds12

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

2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium (PubChem CID 139595660) has the molecular formula C13H22F9N2O4S+ and a molecular weight of 473.38 g/mol. Its IUPAC name is 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium.

Molecular Properties

Compound Name2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium
PubChem CID139595660
Molecular FormulaC13H22F9N2O4S+
Molecular Weight473.38 g/mol
Exact Mass473.12
IUPAC Name2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCO)CCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H22F9N2O4S/c1-24(2,7-9-26)6-3-4-23(5-8-25)29(27,28)13(21,22)11(16,17)10(14,15)12(18,19)20/h25-26H,3-9H2,1-2H3/q+1
InChIKeyJWBCFCBYPBNIEC-UHFFFAOYSA-N
XLogP1.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 51.50
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
1-Butanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-
CID 118686
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
Sodium 3-((3-(dimethylamino)propyl)((tridecafluorohexyl)sulfonyl)amino)-2-hydroxy-1-propanesulfonate
CID 23674242
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
2-Hydroxy-N-(3-{(2-hydroxy-3-sulfopropyl)[(perfluoropropyl)sulfonyl]amino}propyl)-N,N-dimethyl-3-sulfo-1-propanaminium
CID 139598249
N-(2-Hydroxyethyl)-N,N-dimethyl-3-[(3-sulfopropyl)(perfluorohexane-1-sulfonyl)amino]propan-1-aminium
CID 162333
1,1,2,3,3,3-Hexafluoro-N,N-bis(2-hydroxyethyl)-2-(trifluoromethyl)propane-1-sulphonamide
CID 3022204
1,1,2,2,3,3,4,4-Octafluoro-N,N-bis(2-hydroxyethyl)butane-1-sulphonamide
CID 3022848

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium?
The IUPAC name of 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium (CID 139595660) is 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium.
What is the SMILES notation for 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium?
The canonical SMILES for 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)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)F.
What is the InChIKey of 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium?
The InChIKey is JWBCFCBYPBNIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F9N2O4S/c1-24(2,7-9-26)6-3-4-23(5-8-25)29(27,28)13(21,22)11(16,17)10(14,15)12(18,19)20/h25-26H,3-9H2,1-2H3/q+1.
What are the key properties of 2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium?
2-hydroxyethyl-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium has a molecular weight of 473.38 g/mol, XLogP of 1.50, 12 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(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 139595660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).