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

C53H95N3O8Si — CID 123407031

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

N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-(3-trimethoxysilylpropyl)propanamide (PubChem CID 123407031) has the molecular formula C53H95N3O8Si and a molecular weight of 930.44 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-(3-trimethoxysilylpropyl)propanamide.

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-(3-trimethoxysilylpropyl)propanamide
• PubChem CID: 123407031
• Molecular Formula: C53H95N3O8Si
• Molecular Weight: 930.44 g/mol
• Exact Mass: 929.69
• IUPAC Name: N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-(3-trimethoxysilylpropyl)propanamide
• SMILES: CCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCCCCn1c(O)cc(N(CCC[Si](OC)(OC)OC)C(=O)CC)c1O
• InChI: InChI=1S/C53H95N3O8Si/c1-7-10-12-14-20-26-33-46-44(31-24-13-11-8-2)35-36-45(32-25-19-15-17-22-28-39-55-50(58)37-38-51(55)59)47(46)34-27-21-16-18-23-29-40-56-52(60)43-48(53(56)61)54(49(57)9-3)41-30-42-65(62-4,63-5)64-6/h37-38,43-47,60-61H,7-36,39-42H2,1-6H3
• InChIKey: FZXUBPWSOZXOIU-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 130.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.44
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-(3-trimethoxysilylpropyl)propanamide?

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-(3-trimethoxysilylpropyl)propanamide (CID 123407031) is N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-(3-trimethoxysilylpropyl)propanamide.

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-(3-trimethoxysilylpropyl)propanamide?

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-(3-trimethoxysilylpropyl)propanamide is CCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCCCCn1c(O)cc(N(CCC[Si](OC)(OC)OC)C(=O)CC)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-(3-trimethoxysilylpropyl)propanamide?

The InChIKey is FZXUBPWSOZXOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H95N3O8Si/c1-7-10-12-14-20-26-33-46-44(31-24-13-11-8-2)35-36-45(32-25-19-15-17-22-28-39-55-50(58)37-38-51(55)59)47(46)34-27-21-16-18-23-29-40-56-52(60)43-48(53(56)61)54(49(57)9-3)41-30-42-65(62-4,63-5)64-6/h37-38,43-47,60-61H,7-36,39-42H2,1-6H3.

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-(3-trimethoxysilylpropyl)propanamide?

N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-(3-trimethoxysilylpropyl)propanamide has a molecular weight of 930.44 g/mol, XLogP of 13.28, 39 rotatable bonds, 2 hydrogen bond donors, and 9 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-(3-trimethoxysilylpropyl)propanamide is sourced from PubChem (CID 123407031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).