azane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium

C13H24F9N2O6S2+ — CID 170847569

IUPACazane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
SMILESCCCCCC[NH+](CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.N
InChIInChI=1S/C13H20F9NO6S2.H3N/c1-2-3-4-5-6-23(7-9(24)8-30(25,26)27)31(28,29)13(21,22)11(16,17)10(14,15)12(18,19)20;/h9,24H,2-8H2,1H3,(H,25,26,27);1H3/p+1
InChIKeyFFSYXDXKJPJSBR-UHFFFAOYSA-O
MW539.46 g/mol
LogP1.62
Rot. Bonds13

About azane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium

azane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium (PubChem CID 170847569) has the molecular formula C13H24F9N2O6S2+ and a molecular weight of 539.46 g/mol. Its IUPAC name is azane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium.

Molecular Properties

Compound Nameazane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
PubChem CID170847569
Molecular FormulaC13H24F9N2O6S2+
Molecular Weight539.46 g/mol
Exact Mass539.09
IUPAC Nameazane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
SMILESCCCCCC[NH+](CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.N
InChIInChI=1S/C13H20F9NO6S2.H3N/c1-2-3-4-5-6-23(7-9(24)8-30(25,26)27)31(28,29)13(21,22)11(16,17)10(14,15)12(18,19)20;/h9,24H,2-8H2,1H3,(H,25,26,27);1H3/p+1
InChIKeyFFSYXDXKJPJSBR-UHFFFAOYSA-O
XLogP1.62
TPSA148.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze azane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 170842522
tetrabutylphosphanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 162396600
dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid
CID 88828335
1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide
CID 12064837
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium
CID 88828317
sodium;hydride;2-hydroxyoctadecane-1-sulfonic acid
CID 173433926
tricosane;trifluoromethanesulfonic acid
CID 161255361
[decyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102566
[diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102433
ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
CID 87127947
N,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 170852082
tetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate
CID 11355426

Frequently Asked Questions

What is the IUPAC name of azane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium?
The IUPAC name of azane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium (CID 170847569) is azane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium.
What is the SMILES notation for azane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium?
The canonical SMILES for azane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium is CCCCCC[NH+](CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.N.
What is the InChIKey of azane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium?
The InChIKey is FFSYXDXKJPJSBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20F9NO6S2.H3N/c1-2-3-4-5-6-23(7-9(24)8-30(25,26)27)31(28,29)13(21,22)11(16,17)10(14,15)12(18,19)20;/h9,24H,2-8H2,1H3,(H,25,26,27);1H3/p+1.
What are the key properties of azane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium?
azane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium has a molecular weight of 539.46 g/mol, XLogP of 1.62, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;hexyl-(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium is sourced from PubChem (CID 170847569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).