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

C78H141N3O5 — CID 123431314

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

N-[8-(6-butyl-3-hexyl-2-octylcyclohexyl)octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide (PubChem CID 123431314) has the molecular formula C78H141N3O5 and a molecular weight of 1201.00 g/mol. Its IUPAC name is N-[8-(6-butyl-3-hexyl-2-octylcyclohexyl)octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[8-(6-butyl-3-hexyl-2-octylcyclohexyl)octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide
• PubChem CID: 123431314
• Molecular Formula: C78H141N3O5
• Molecular Weight: 1201.00 g/mol
• Exact Mass: 1200.09
• IUPAC Name: N-[8-(6-butyl-3-hexyl-2-octylcyclohexyl)octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide
• SMILES: CCCCCCCCC1C(CCCCCC)CCC(CCCC)C1CCCCCCCCN(C(C)=O)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O
• InChI: InChI=1S/C78H141N3O5/c1-7-12-17-21-30-40-52-71-67(48-37-19-14-9-3)56-55-66(47-16-11-5)70(71)51-42-32-24-27-34-44-61-79(65(6)82)74-64-77(85)81(78(74)86)63-46-36-28-25-33-43-54-73-69(50-39-29-23-26-35-45-62-80-75(83)59-60-76(80)84)58-57-68(49-38-20-15-10-4)72(73)53-41-31-22-18-13-8-2/h59-60,64,66-73,85-86H,7-58,61-63H2,1-6H3
• InChIKey: SVOQTHKKVDRARQ-UHFFFAOYSA-N
• XLogP: 23.52
• TPSA: 103.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1201.00
LogP ≤ 5	23.52
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-[8-(6-butyl-3-hexyl-2-octylcyclohexyl)octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide?

The IUPAC name of N-[8-(6-butyl-3-hexyl-2-octylcyclohexyl)octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide (CID 123431314) is N-[8-(6-butyl-3-hexyl-2-octylcyclohexyl)octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide.

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

The canonical SMILES for N-[8-(6-butyl-3-hexyl-2-octylcyclohexyl)octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide is CCCCCCCCC1C(CCCCCC)CCC(CCCC)C1CCCCCCCCN(C(C)=O)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O.

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

The InChIKey is SVOQTHKKVDRARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H141N3O5/c1-7-12-17-21-30-40-52-71-67(48-37-19-14-9-3)56-55-66(47-16-11-5)70(71)51-42-32-24-27-34-44-61-79(65(6)82)74-64-77(85)81(78(74)86)63-46-36-28-25-33-43-54-73-69(50-39-29-23-26-35-45-62-80-75(83)59-60-76(80)84)58-57-68(49-38-20-15-10-4)72(73)53-41-31-22-18-13-8-2/h59-60,64,66-73,85-86H,7-58,61-63H2,1-6H3.

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

N-[8-(6-butyl-3-hexyl-2-octylcyclohexyl)octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide has a molecular weight of 1201.00 g/mol, XLogP of 23.52, 55 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(6-butyl-3-hexyl-2-octylcyclohexyl)octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide is sourced from PubChem (CID 123431314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).