2-hydroxyethyl-[2-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propyl]-dimethylazanium

C19H18F25N2O4S+ — CID 163324228

IUPAC2-hydroxyethyl-[2-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propyl]-dimethylazanium
SMILESC[N+](C)(CCO)CC(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H18F25N2O4S/c1-46(2,3-4-47)6-7(48)5-45-51(49,50)19(43,44)17(38,39)15(34,35)13(30,31)11(26,27)9(22,23)8(20,21)10(24,25)12(28,29)14(32,33)16(36,37)18(40,41)42/h7,45,47-48H,3-6H2,1-2H3/q+1
InChIKeyCNFAMKWLXIHLBE-UHFFFAOYSA-N
MW845.38 g/mol
LogP5.84
Rot. Bonds18

About 2-hydroxyethyl-[2-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propyl]-dimethylazanium

2-hydroxyethyl-[2-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propyl]-dimethylazanium (PubChem CID 163324228) has the molecular formula C19H18F25N2O4S+ and a molecular weight of 845.38 g/mol. Its IUPAC name is 2-hydroxyethyl-[2-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propyl]-dimethylazanium.

Molecular Properties

Compound Name2-hydroxyethyl-[2-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propyl]-dimethylazanium
PubChem CID163324228
Molecular FormulaC19H18F25N2O4S+
Molecular Weight845.38 g/mol
Exact Mass845.06
IUPAC Name2-hydroxyethyl-[2-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propyl]-dimethylazanium
SMILESC[N+](C)(CCO)CC(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H18F25N2O4S/c1-46(2,3-4-47)6-7(48)5-45-51(49,50)19(43,44)17(38,39)15(34,35)13(30,31)11(26,27)9(22,23)8(20,21)10(24,25)12(28,29)14(32,33)16(36,37)18(40,41)42/h7,45,47-48H,3-6H2,1-2H3/q+1
InChIKeyCNFAMKWLXIHLBE-UHFFFAOYSA-N
XLogP5.84
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.38
LogP ≤ 55.84
H-Bond Donors ≤ 53
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-[2-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propyl]-dimethylazanium?
The IUPAC name of 2-hydroxyethyl-[2-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propyl]-dimethylazanium (CID 163324228) is 2-hydroxyethyl-[2-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propyl]-dimethylazanium.
What is the SMILES notation for 2-hydroxyethyl-[2-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propyl]-dimethylazanium?
The canonical SMILES for 2-hydroxyethyl-[2-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propyl]-dimethylazanium is C[N+](C)(CCO)CC(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-hydroxyethyl-[2-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propyl]-dimethylazanium?
The InChIKey is CNFAMKWLXIHLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F25N2O4S/c1-46(2,3-4-47)6-7(48)5-45-51(49,50)19(43,44)17(38,39)15(34,35)13(30,31)11(26,27)9(22,23)8(20,21)10(24,25)12(28,29)14(32,33)16(36,37)18(40,41)42/h7,45,47-48H,3-6H2,1-2H3/q+1.
What are the key properties of 2-hydroxyethyl-[2-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propyl]-dimethylazanium?
2-hydroxyethyl-[2-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propyl]-dimethylazanium has a molecular weight of 845.38 g/mol, XLogP of 5.84, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[2-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propyl]-dimethylazanium is sourced from PubChem (CID 163324228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).