4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)butanoic acid

C16H13F21N2O4S — CID 163324292

About 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)butanoic acid

4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)butanoic acid (PubChem CID 163324292) has the molecular formula C16H13F21N2O4S and a molecular weight of 728.31 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)butanoic acid
• PubChem CID: 163324292
• Molecular Formula: C16H13F21N2O4S
• Molecular Weight: 728.31 g/mol
• Exact Mass: 728.03
• IUPAC Name: 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)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)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C16H13F21N2O4S/c1-39(2)4-3-5(6(40)41)38-44(42,43)16(36,37)14(31,32)12(27,28)10(23,24)8(19,20)7(17,18)9(21,22)11(25,26)13(29,30)15(33,34)35/h5,38H,3-4H2,1-2H3,(H,40,41)
• InChIKey: DFNZTZKPEPBXPT-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.31
LogP ≤ 5	5.55
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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)butanoic acid?

The IUPAC name of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)butanoic acid (CID 163324292) is 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)butanoic acid.

What is the SMILES notation for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)butanoic acid?

The canonical SMILES for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)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)C(F)(F)F)C(=O)O.

What is the InChIKey of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)butanoic acid?

The InChIKey is DFNZTZKPEPBXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F21N2O4S/c1-39(2)4-3-5(6(40)41)38-44(42,43)16(36,37)14(31,32)12(27,28)10(23,24)8(19,20)7(17,18)9(21,22)11(25,26)13(29,30)15(33,34)35/h5,38H,3-4H2,1-2H3,(H,40,41).

What are the key properties of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)butanoic acid?

4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)butanoic acid has a molecular weight of 728.31 g/mol, XLogP of 5.55, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)butanoic acid is sourced from PubChem (CID 163324292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).