2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfonylamino)propyl-dimethylazaniumyl]acetate

C19H19F21N2O4S — CID 90471653

About 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfonylamino)propyl-dimethylazaniumyl]acetate

2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfonylamino)propyl-dimethylazaniumyl]acetate (PubChem CID 90471653) has the molecular formula C19H19F21N2O4S and a molecular weight of 770.40 g/mol. Its IUPAC name is 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfonylamino)propyl-dimethylazaniumyl]acetate.

Molecular Properties

• Compound Name: 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfonylamino)propyl-dimethylazaniumyl]acetate
• PubChem CID: 90471653
• Molecular Formula: C19H19F21N2O4S
• Molecular Weight: 770.40 g/mol
• Exact Mass: 770.07
• IUPAC Name: 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfonylamino)propyl-dimethylazaniumyl]acetate
• SMILES: C[N+](C)(CCCNS(=O)(=O)CCC(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)CC(=O)[O-]
• InChI: InChI=1S/C19H19F21N2O4S/c1-42(2,8-9(43)44)6-3-5-41-47(45,46)7-4-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h41H,3-8H2,1-2H3
• InChIKey: OLIPKLFYFITKBO-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 86.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.40
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfonylamino)propyl-dimethylazaniumyl]acetate?

The IUPAC name of 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfonylamino)propyl-dimethylazaniumyl]acetate (CID 90471653) is 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfonylamino)propyl-dimethylazaniumyl]acetate.

What is the SMILES notation for 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfonylamino)propyl-dimethylazaniumyl]acetate?

The canonical SMILES for 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfonylamino)propyl-dimethylazaniumyl]acetate is C[N+](C)(CCCNS(=O)(=O)CCC(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)CC(=O)[O-].

What is the InChIKey of 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfonylamino)propyl-dimethylazaniumyl]acetate?

The InChIKey is OLIPKLFYFITKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F21N2O4S/c1-42(2,8-9(43)44)6-3-5-41-47(45,46)7-4-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h41H,3-8H2,1-2H3.

What are the key properties of 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfonylamino)propyl-dimethylazaniumyl]acetate?

2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfonylamino)propyl-dimethylazaniumyl]acetate has a molecular weight of 770.40 g/mol, XLogP of 4.79, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfonylamino)propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 90471653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).