1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione

C44H74N2O4 — CID 170380794

About 1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione

1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione (PubChem CID 170380794) has the molecular formula C44H74N2O4 and a molecular weight of 695.09 g/mol. Its IUPAC name is 1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione
• PubChem CID: 170380794
• Molecular Formula: C44H74N2O4
• Molecular Weight: 695.09 g/mol
• Exact Mass: 694.56
• IUPAC Name: 1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione
• SMILES: CCCCCCCCC1CCC(CCCCCCCCN2C(=O)C=CC2=O)C(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCC
• InChI: InChI=1S/C44H74N2O4/c1-3-5-7-9-14-19-25-37-29-30-38(26-20-15-10-12-17-23-35-45-41(47)31-32-42(45)48)40(39(37)27-21-8-6-4-2)28-22-16-11-13-18-24-36-46-43(49)33-34-44(46)50/h31-34,37-40H,3-30,35-36H2,1-2H3
• InChIKey: YPTYMIZAAFZEPD-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 30
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.09
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione?

The IUPAC name of 1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione (CID 170380794) is 1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione is CCCCCCCCC1CCC(CCCCCCCCN2C(=O)C=CC2=O)C(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCC.

What is the InChIKey of 1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione?

The InChIKey is YPTYMIZAAFZEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74N2O4/c1-3-5-7-9-14-19-25-37-29-30-38(26-20-15-10-12-17-23-35-45-41(47)31-32-42(45)48)40(39(37)27-21-8-6-4-2)28-22-16-11-13-18-24-36-46-43(49)33-34-44(46)50/h31-34,37-40H,3-30,35-36H2,1-2H3.

What are the key properties of 1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione?

1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione has a molecular weight of 695.09 g/mol, XLogP of 11.28, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione is sourced from PubChem (CID 170380794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).