N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-nonylacetamide

C55H97N3O5 — CID 123244491

About N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-nonylacetamide

N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-nonylacetamide (PubChem CID 123244491) has the molecular formula C55H97N3O5 and a molecular weight of 880.40 g/mol. Its IUPAC name is N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-nonylacetamide.

Molecular Properties

• Compound Name: N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-nonylacetamide
• PubChem CID: 123244491
• Molecular Formula: C55H97N3O5
• Molecular Weight: 880.40 g/mol
• Exact Mass: 879.74
• IUPAC Name: N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-nonylacetamide
• SMILES: CCCCCCCCCN(C(C)=O)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O
• InChI: InChI=1S/C55H97N3O5/c1-5-8-11-14-18-24-31-42-56(46(4)59)51-45-54(62)58(55(51)63)44-33-26-20-17-23-30-37-50-48(35-28-21-16-19-25-32-43-57-52(60)40-41-53(57)61)39-38-47(34-27-13-10-7-3)49(50)36-29-22-15-12-9-6-2/h40-41,45,47-50,62-63H,5-39,42-44H2,1-4H3
• InChIKey: QGMRZQKGNZBXGJ-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 103.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.40
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-nonylacetamide?

The IUPAC name of N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-nonylacetamide (CID 123244491) is N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-nonylacetamide.

What is the SMILES notation for N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-nonylacetamide?

The canonical SMILES for N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-nonylacetamide is CCCCCCCCCN(C(C)=O)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O.

What is the InChIKey of N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-nonylacetamide?

The InChIKey is QGMRZQKGNZBXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H97N3O5/c1-5-8-11-14-18-24-31-42-56(46(4)59)51-45-54(62)58(55(51)63)44-33-26-20-17-23-30-37-50-48(35-28-21-16-19-25-32-43-57-52(60)40-41-53(57)61)39-38-47(34-27-13-10-7-3)49(50)36-29-22-15-12-9-6-2/h40-41,45,47-50,62-63H,5-39,42-44H2,1-4H3.

What are the key properties of N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-nonylacetamide?

N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-nonylacetamide has a molecular weight of 880.40 g/mol, XLogP of 15.37, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-nonylacetamide is sourced from PubChem (CID 123244491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).