(5E,15E)-5,16-diamino-1,1,1,2,2,3,3,4,4,6,15,17,17,18,18,19,19,20,20,20-icosafluoroicosa-5,15-diene-7,14-dione

C20H16F20N2O2 — CID 11204761

About (5E,15E)-5,16-diamino-1,1,1,2,2,3,3,4,4,6,15,17,17,18,18,19,19,20,20,20-icosafluoroicosa-5,15-diene-7,14-dione

(5E,15E)-5,16-diamino-1,1,1,2,2,3,3,4,4,6,15,17,17,18,18,19,19,20,20,20-icosafluoroicosa-5,15-diene-7,14-dione (PubChem CID 11204761) has the molecular formula C20H16F20N2O2 and a molecular weight of 696.32 g/mol. Its IUPAC name is (5E,15E)-5,16-diamino-1,1,1,2,2,3,3,4,4,6,15,17,17,18,18,19,19,20,20,20-icosafluoroicosa-5,15-diene-7,14-dione.

Molecular Properties

• Compound Name: (5E,15E)-5,16-diamino-1,1,1,2,2,3,3,4,4,6,15,17,17,18,18,19,19,20,20,20-icosafluoroicosa-5,15-diene-7,14-dione
• PubChem CID: 11204761
• Molecular Formula: C20H16F20N2O2
• Molecular Weight: 696.32 g/mol
• Exact Mass: 696.09
• IUPAC Name: (5E,15E)-5,16-diamino-1,1,1,2,2,3,3,4,4,6,15,17,17,18,18,19,19,20,20,20-icosafluoroicosa-5,15-diene-7,14-dione
• SMILES: N/C(=C(/F)C(=O)CCCCCCC(=O)/C(F)=C(\N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C20H16F20N2O2/c21-9(11(41)13(23,24)15(27,28)17(31,32)19(35,36)37)7(43)5-3-1-2-4-6-8(44)10(22)12(42)14(25,26)16(29,30)18(33,34)20(38,39)40/h1-6,41-42H2/b11-9+,12-10+
• InChIKey: VURYLUFEXKJTND-WGDLNXRISA-N
• XLogP: 7.68
• TPSA: 86.18 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	696.32
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E,15E)-5,16-diamino-1,1,1,2,2,3,3,4,4,6,15,17,17,18,18,19,19,20,20,20-icosafluoroicosa-5,15-diene-7,14-dione?

The IUPAC name of (5E,15E)-5,16-diamino-1,1,1,2,2,3,3,4,4,6,15,17,17,18,18,19,19,20,20,20-icosafluoroicosa-5,15-diene-7,14-dione (CID 11204761) is (5E,15E)-5,16-diamino-1,1,1,2,2,3,3,4,4,6,15,17,17,18,18,19,19,20,20,20-icosafluoroicosa-5,15-diene-7,14-dione.

What is the SMILES notation for (5E,15E)-5,16-diamino-1,1,1,2,2,3,3,4,4,6,15,17,17,18,18,19,19,20,20,20-icosafluoroicosa-5,15-diene-7,14-dione?

The canonical SMILES for (5E,15E)-5,16-diamino-1,1,1,2,2,3,3,4,4,6,15,17,17,18,18,19,19,20,20,20-icosafluoroicosa-5,15-diene-7,14-dione is N/C(=C(/F)C(=O)CCCCCCC(=O)/C(F)=C(\N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of (5E,15E)-5,16-diamino-1,1,1,2,2,3,3,4,4,6,15,17,17,18,18,19,19,20,20,20-icosafluoroicosa-5,15-diene-7,14-dione?

The InChIKey is VURYLUFEXKJTND-WGDLNXRISA-N. The full InChI is InChI=1S/C20H16F20N2O2/c21-9(11(41)13(23,24)15(27,28)17(31,32)19(35,36)37)7(43)5-3-1-2-4-6-8(44)10(22)12(42)14(25,26)16(29,30)18(33,34)20(38,39)40/h1-6,41-42H2/b11-9+,12-10+.

What are the key properties of (5E,15E)-5,16-diamino-1,1,1,2,2,3,3,4,4,6,15,17,17,18,18,19,19,20,20,20-icosafluoroicosa-5,15-diene-7,14-dione?

(5E,15E)-5,16-diamino-1,1,1,2,2,3,3,4,4,6,15,17,17,18,18,19,19,20,20,20-icosafluoroicosa-5,15-diene-7,14-dione has a molecular weight of 696.32 g/mol, XLogP of 7.68, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E,15E)-5,16-diamino-1,1,1,2,2,3,3,4,4,6,15,17,17,18,18,19,19,20,20,20-icosafluoroicosa-5,15-diene-7,14-dione is sourced from PubChem (CID 11204761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).