sodium 2,6-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)hexanoate

C20H13F24N2NaO4 — CID 146051291

About sodium 2,6-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)hexanoate

sodium 2,6-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)hexanoate (PubChem CID 146051291) has the molecular formula C20H13F24N2NaO4 and a molecular weight of 824.28 g/mol. Its IUPAC name is sodium 2,6-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)hexanoate.

Molecular Properties

• Compound Name: sodium 2,6-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)hexanoate
• PubChem CID: 146051291
• Molecular Formula: C20H13F24N2NaO4
• Molecular Weight: 824.28 g/mol
• Exact Mass: 824.04
• IUPAC Name: sodium 2,6-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)hexanoate
• SMILES: O=C([O-])C(CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.[Na+]
• InChI: InChI=1S/C20H14F24N2O4.Na/c21-7(22)11(25,26)15(33,34)19(41,42)17(37,38)13(29,30)9(49)45-4-2-1-3-5(6(47)48)46-10(50)14(31,32)18(39,40)20(43,44)16(35,36)12(27,28)8(23)24;/h5,7-8H,1-4H2,(H,45,49)(H,46,50)(H,47,48);/q;+1/p-1
• InChIKey: BKJFFBYPSSPBPF-UHFFFAOYSA-M
• XLogP: 2.39
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	824.28
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of sodium 2,6-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)hexanoate?

The IUPAC name of sodium 2,6-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)hexanoate (CID 146051291) is sodium 2,6-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)hexanoate.

What is the SMILES notation for sodium 2,6-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)hexanoate?

The canonical SMILES for sodium 2,6-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)hexanoate is O=C([O-])C(CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.[Na+].

What is the InChIKey of sodium 2,6-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)hexanoate?

The InChIKey is BKJFFBYPSSPBPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14F24N2O4.Na/c21-7(22)11(25,26)15(33,34)19(41,42)17(37,38)13(29,30)9(49)45-4-2-1-3-5(6(47)48)46-10(50)14(31,32)18(39,40)20(43,44)16(35,36)12(27,28)8(23)24;/h5,7-8H,1-4H2,(H,45,49)(H,46,50)(H,47,48);/q;+1/p-1.

What are the key properties of sodium 2,6-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)hexanoate?

sodium 2,6-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)hexanoate has a molecular weight of 824.28 g/mol, XLogP of 2.39, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2,6-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)hexanoate is sourced from PubChem (CID 146051291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).