2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrol-1-yl]butyl]octanamide

C34H45F15N2O3 — CID 101393979

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrol-1-yl]butyl]octanamide

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrol-1-yl]butyl]octanamide (PubChem CID 101393979) has the molecular formula C34H45F15N2O3 and a molecular weight of 814.71 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrol-1-yl]butyl]octanamide.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrol-1-yl]butyl]octanamide
• PubChem CID: 101393979
• Molecular Formula: C34H45F15N2O3
• Molecular Weight: 814.71 g/mol
• Exact Mass: 814.32
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrol-1-yl]butyl]octanamide
• SMILES: CCCCCCCCCCCCCCCC/C=C/C1=CC(=O)N(CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=O
• InChI: InChI=1S/C34H45F15N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23-25(52)51(26(24)53)22-19-18-21-50-27(54)28(35,36)29(37,38)30(39,40)31(41,42)32(43,44)33(45,46)34(47,48)49/h17,20,23H,2-16,18-19,21-22H2,1H3,(H,50,54)/b20-17+
• InChIKey: PQYIXODFSGRVMD-LVZFUZTISA-N
• XLogP: 10.98
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 27
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.71
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrol-1-yl]butyl]octanamide?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrol-1-yl]butyl]octanamide (CID 101393979) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrol-1-yl]butyl]octanamide.

What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrol-1-yl]butyl]octanamide?

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrol-1-yl]butyl]octanamide is CCCCCCCCCCCCCCCC/C=C/C1=CC(=O)N(CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=O.

What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrol-1-yl]butyl]octanamide?

The InChIKey is PQYIXODFSGRVMD-LVZFUZTISA-N. The full InChI is InChI=1S/C34H45F15N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23-25(52)51(26(24)53)22-19-18-21-50-27(54)28(35,36)29(37,38)30(39,40)31(41,42)32(43,44)33(45,46)34(47,48)49/h17,20,23H,2-16,18-19,21-22H2,1H3,(H,50,54)/b20-17+.

What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrol-1-yl]butyl]octanamide?

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrol-1-yl]butyl]octanamide has a molecular weight of 814.71 g/mol, XLogP of 10.98, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-[3-[(E)-octadec-1-enyl]-2,5-dioxopyrrol-1-yl]butyl]octanamide is sourced from PubChem (CID 101393979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).