2-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate

C17H19F15N2O6S — CID 165364649

About 2-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate

2-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate (PubChem CID 165364649) has the molecular formula C17H19F15N2O6S and a molecular weight of 664.38 g/mol. Its IUPAC name is 2-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate.

Molecular Properties

• Compound Name: 2-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate
• PubChem CID: 165364649
• Molecular Formula: C17H19F15N2O6S
• Molecular Weight: 664.38 g/mol
• Exact Mass: 664.07
• IUPAC Name: 2-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate
• SMILES: C[N+](C)(CCCN(CCC(=O)O)S(=O)(=O)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/C17H19F15N2O6S/c1-34(2,8-10(37)38)7-3-5-33(6-4-9(35)36)41(39,40)17(31,32)15(26,27)13(22,23)11(18,19)12(20,21)14(24,25)16(28,29)30/h3-8H2,1-2H3,(H-,35,36,37,38)
• InChIKey: BQABKKQUURXTIL-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 114.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.38
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate?

The IUPAC name of 2-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate (CID 165364649) is 2-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate.

What is the SMILES notation for 2-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate?

The canonical SMILES for 2-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate is C[N+](C)(CCCN(CCC(=O)O)S(=O)(=O)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-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate?

The InChIKey is BQABKKQUURXTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F15N2O6S/c1-34(2,8-10(37)38)7-3-5-33(6-4-9(35)36)41(39,40)17(31,32)15(26,27)13(22,23)11(18,19)12(20,21)14(24,25)16(28,29)30/h3-8H2,1-2H3,(H-,35,36,37,38).

What are the key properties of 2-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate?

2-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate has a molecular weight of 664.38 g/mol, XLogP of 2.64, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 165364649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).