bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate);piperazine-1,4-diium

C20H12F30N2O4 — CID 165339393

About bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate);piperazine-1,4-diium

bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate);piperazine-1,4-diium (PubChem CID 165339393) has the molecular formula C20H12F30N2O4 and a molecular weight of 914.27 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate);piperazine-1,4-diium.

Molecular Properties

• Compound Name: bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate);piperazine-1,4-diium
• PubChem CID: 165339393
• Molecular Formula: C20H12F30N2O4
• Molecular Weight: 914.27 g/mol
• Exact Mass: 914.03
• IUPAC Name: bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate);piperazine-1,4-diium
• SMILES: C1C[NH2+]CC[NH2+]1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/2C8HF15O2.C4H10N2/c2*9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;1-2-6-4-3-5-1/h2*(H,24,25);5-6H,1-4H2
• InChIKey: ZOGVSNLAKROGKJ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 113.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	914.27
LogP ≤ 5	3.35
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 bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate);piperazine-1,4-diium?

The IUPAC name of bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate);piperazine-1,4-diium (CID 165339393) is bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate);piperazine-1,4-diium.

What is the SMILES notation for bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate);piperazine-1,4-diium?

The canonical SMILES for bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate);piperazine-1,4-diium is C1C[NH2+]CC[NH2+]1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate);piperazine-1,4-diium?

The InChIKey is ZOGVSNLAKROGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8HF15O2.C4H10N2/c2*9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;1-2-6-4-3-5-1/h2*(H,24,25);5-6H,1-4H2.

What are the key properties of bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate);piperazine-1,4-diium?

bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate);piperazine-1,4-diium has a molecular weight of 914.27 g/mol, XLogP of 3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate);piperazine-1,4-diium is sourced from PubChem (CID 165339393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).