azanium 3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonate

C13H23F9N2O6S2 — CID 165364250

IUPACazanium 3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCN(CC(O)CS(=O)(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
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
InChIKeyFFSYXDXKJPJSBR-UHFFFAOYSA-N
MW538.45 g/mol
LogP2.91
Rot. Bonds13

About azanium 3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonate

azanium 3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonate (PubChem CID 165364250) has the molecular formula C13H23F9N2O6S2 and a molecular weight of 538.45 g/mol. Its IUPAC name is azanium 3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Nameazanium 3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonate
PubChem CID165364250
Molecular FormulaC13H23F9N2O6S2
Molecular Weight538.45 g/mol
Exact Mass538.09
IUPAC Nameazanium 3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCN(CC(O)CS(=O)(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
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
InChIKeyFFSYXDXKJPJSBR-UHFFFAOYSA-N
XLogP2.91
TPSA151.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
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 azanium 3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of azanium 3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonate?
The IUPAC name of azanium 3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonate (CID 165364250) is azanium 3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for azanium 3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for azanium 3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonate is CCCCCCN(CC(O)CS(=O)(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+].
What is the InChIKey of azanium 3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonate?
The InChIKey is FFSYXDXKJPJSBR-UHFFFAOYSA-N. 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.
What are the key properties of azanium 3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonate?
azanium 3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonate has a molecular weight of 538.45 g/mol, XLogP of 2.91, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-[hexyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 165364250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).