sodium 6-amino-5-[[2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-propylsulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate

C29H23F7N5NaO7S2 — CID 135765411

About sodium 6-amino-5-[[2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-propylsulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate

sodium 6-amino-5-[[2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-propylsulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate (PubChem CID 135765411) has the molecular formula C29H23F7N5NaO7S2 and a molecular weight of 773.64 g/mol. Its IUPAC name is sodium 6-amino-5-[[2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-propylsulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: sodium 6-amino-5-[[2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-propylsulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
• PubChem CID: 135765411
• Molecular Formula: C29H23F7N5NaO7S2
• Molecular Weight: 773.64 g/mol
• Exact Mass: 773.08
• IUPAC Name: sodium 6-amino-5-[[2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-propylsulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
• SMILES: CCCN(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1/N=N/c1c(N)ccc2cc(S(=O)(=O)[O-])cc(O)c12.[Na+]
• InChI: InChI=1S/C29H24F7N5O7S2.Na/c1-2-13-41(18-10-8-17(9-11-18)38-26(43)27(30,31)28(32,33)29(34,35)36)49(44,45)23-6-4-3-5-21(23)39-40-25-20(37)12-7-16-14-19(50(46,47)48)15-22(42)24(16)25;/h3-12,14-15,42H,2,13,37H2,1H3,(H,38,43)(H,46,47,48);/q;+1/p-1/b40-39+
• InChIKey: WDKRYDSLNUPMFX-MCFQWZFKSA-M
• XLogP: 3.83
• TPSA: 194.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.64
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 6-amino-5-[[2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-propylsulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate?

The IUPAC name of sodium 6-amino-5-[[2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-propylsulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate (CID 135765411) is sodium 6-amino-5-[[2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-propylsulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate.

What is the SMILES notation for sodium 6-amino-5-[[2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-propylsulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate?

The canonical SMILES for sodium 6-amino-5-[[2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-propylsulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate is CCCN(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1/N=N/c1c(N)ccc2cc(S(=O)(=O)[O-])cc(O)c12.[Na+].

What is the InChIKey of sodium 6-amino-5-[[2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-propylsulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate?

The InChIKey is WDKRYDSLNUPMFX-MCFQWZFKSA-M. The full InChI is InChI=1S/C29H24F7N5O7S2.Na/c1-2-13-41(18-10-8-17(9-11-18)38-26(43)27(30,31)28(32,33)29(34,35)36)49(44,45)23-6-4-3-5-21(23)39-40-25-20(37)12-7-16-14-19(50(46,47)48)15-22(42)24(16)25;/h3-12,14-15,42H,2,13,37H2,1H3,(H,38,43)(H,46,47,48);/q;+1/p-1/b40-39+;.

What are the key properties of sodium 6-amino-5-[[2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-propylsulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate?

sodium 6-amino-5-[[2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-propylsulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate has a molecular weight of 773.64 g/mol, XLogP of 3.83, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 6-amino-5-[[2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-propylsulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate is sourced from PubChem (CID 135765411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).