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

C14H21F11N2O4S — CID 171040219

IUPAC2-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate
SMILESC[N+](C)(CC[O-])CCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F11N2O4S/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/h28H,3-9H2,1-2H3
InChIKeyWICCCGOJYVORSH-UHFFFAOYSA-N
MW522.38 g/mol
LogP1.50
Rot. Bonds13

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

2-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate (PubChem CID 171040219) has the molecular formula C14H21F11N2O4S and a molecular weight of 522.38 g/mol. Its IUPAC name is 2-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate.

Molecular Properties

Compound Name2-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate
PubChem CID171040219
Molecular FormulaC14H21F11N2O4S
Molecular Weight522.38 g/mol
Exact Mass522.10
IUPAC Name2-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate
SMILESC[N+](C)(CC[O-])CCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F11N2O4S/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/h28H,3-9H2,1-2H3
InChIKeyWICCCGOJYVORSH-UHFFFAOYSA-N
XLogP1.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
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

3-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propane-1-sulfonate
CID 165364448
2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]azanium
CID 139595892
3-[2-[3-[dimethyl(oxido)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N,N-dimethylpropan-1-amine oxide
CID 165364433
2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
CID 15936195
3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]amino]propane-1-sulfonate
CID 165364447
2-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate
CID 165364649
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium
CID 138394452
3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate
CID 171040206
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-trimethylazanium
CID 139595650
3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 165364585
carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl]-dimethylazanium
CID 163324272
3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
CID 163324006

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate?
The IUPAC name of 2-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate (CID 171040219) is 2-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate.
What is the SMILES notation for 2-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate?
The canonical SMILES for 2-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate is C[N+](C)(CC[O-])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-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate?
The InChIKey is WICCCGOJYVORSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F11N2O4S/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/h28H,3-9H2,1-2H3.
What are the key properties of 2-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate?
2-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate has a molecular weight of 522.38 g/mol, XLogP of 1.50, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate is sourced from PubChem (CID 171040219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).