4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)butanoic acid

C15H13F19N2O4S — CID 163324291

About 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)butanoic acid

4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)butanoic acid (PubChem CID 163324291) has the molecular formula C15H13F19N2O4S and a molecular weight of 678.31 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)butanoic acid
• PubChem CID: 163324291
• Molecular Formula: C15H13F19N2O4S
• Molecular Weight: 678.31 g/mol
• Exact Mass: 678.03
• IUPAC Name: 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)butanoic acid
• SMILES: CN(C)CCC(NS(=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)F)C(=O)O
• InChI: InChI=1S/C15H13F19N2O4S/c1-36(2)4-3-5(6(37)38)35-41(39,40)15(33,34)13(28,29)11(24,25)9(20,21)7(16,17)8(18,19)10(22,23)12(26,27)14(30,31)32/h5,35H,3-4H2,1-2H3,(H,37,38)
• InChIKey: XKLVPOQXZVRSQG-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.31
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)butanoic acid?

The IUPAC name of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)butanoic acid (CID 163324291) is 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)butanoic acid.

What is the SMILES notation for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)butanoic acid?

The canonical SMILES for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)butanoic acid is CN(C)CCC(NS(=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)F)C(=O)O.

What is the InChIKey of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)butanoic acid?

The InChIKey is XKLVPOQXZVRSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F19N2O4S/c1-36(2)4-3-5(6(37)38)35-41(39,40)15(33,34)13(28,29)11(24,25)9(20,21)7(16,17)8(18,19)10(22,23)12(26,27)14(30,31)32/h5,35H,3-4H2,1-2H3,(H,37,38).

What are the key properties of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)butanoic acid?

4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)butanoic acid has a molecular weight of 678.31 g/mol, XLogP of 4.91, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)butanoic acid is sourced from PubChem (CID 163324291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).