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

C12H24F5N2O7S2+ — CID 163324432

IUPAC2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCO)CCCN(CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H23F5N2O7S2/c1-19(2,6-7-20)5-3-4-18(8-10(21)9-27(22,23)24)28(25,26)12(16,17)11(13,14)15/h10,20-21H,3-9H2,1-2H3/p+1
InChIKeyKGEFASUYBIEADJ-UHFFFAOYSA-O
MW467.46 g/mol
LogP-0.52
Rot. Bonds12

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

2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium (PubChem CID 163324432) has the molecular formula C12H24F5N2O7S2+ and a molecular weight of 467.46 g/mol. Its IUPAC name is 2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium.

Molecular Properties

Compound Name2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium
PubChem CID163324432
Molecular FormulaC12H24F5N2O7S2+
Molecular Weight467.46 g/mol
Exact Mass467.09
IUPAC Name2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCO)CCCN(CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H23F5N2O7S2/c1-19(2,6-7-20)5-3-4-18(8-10(21)9-27(22,23)24)28(25,26)12(16,17)11(13,14)15/h10,20-21H,3-9H2,1-2H3/p+1
InChIKeyKGEFASUYBIEADJ-UHFFFAOYSA-O
XLogP-0.52
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]amino]propane-1-sulfonate
CID 165364447
azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 170842522
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
1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide
CID 130342982
2-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate
CID 171040219
azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate
CID 138396267
3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate
CID 171040206
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
3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid
CID 165364733
(2R)-3-[bis(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 7157234
3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 158973571

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium?
The IUPAC name of 2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium (CID 163324432) is 2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium.
What is the SMILES notation for 2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium?
The canonical SMILES for 2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium is C[N+](C)(CCO)CCCN(CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium?
The InChIKey is KGEFASUYBIEADJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23F5N2O7S2/c1-19(2,6-7-20)5-3-4-18(8-10(21)9-27(22,23)24)28(25,26)12(16,17)11(13,14)15/h10,20-21H,3-9H2,1-2H3/p+1.
What are the key properties of 2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium?
2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium has a molecular weight of 467.46 g/mol, XLogP of -0.52, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 163324432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).