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]-2-methylprop-2-enamide

C80H143N3O5 — CID 123747151

IUPACN-[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]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CCCCCCCCC1C(CCCC)CCC(CCCCCC)C1CCCCCCCC)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O
InChIInChI=1S/C80H143N3O5/c1-8-13-18-22-31-41-53-72-68(49-38-20-15-10-3)57-56-67(48-17-12-5)71(72)52-43-33-25-28-35-45-62-81(79(87)66(6)7)75-65-78(86)83(80(75)88)64-47-37-29-26-34-44-55-74-70(51-40-30-24-27-36-46-63-82-76(84)60-61-77(82)85)59-58-69(50-39-21-16-11-4)73(74)54-42-32-23-19-14-9-2/h60-61,65,67-74,86,88H,6,8-59,62-64H2,1-5,7H3
InChIKeyQAFKXOPJHIJJBU-UHFFFAOYSA-N
MW1227.04 g/mol
LogP24.07
Rot. Bonds56

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]-2-methylprop-2-enamide

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]-2-methylprop-2-enamide (PubChem CID 123747151) has the molecular formula C80H143N3O5 and a molecular weight of 1227.04 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]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[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]-2-methylprop-2-enamide
PubChem CID123747151
Molecular FormulaC80H143N3O5
Molecular Weight1227.04 g/mol
Exact Mass1226.10
IUPAC NameN-[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]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CCCCCCCCC1C(CCCC)CCC(CCCCCC)C1CCCCCCCC)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O
InChIInChI=1S/C80H143N3O5/c1-8-13-18-22-31-41-53-72-68(49-38-20-15-10-3)57-56-67(48-17-12-5)71(72)52-43-33-25-28-35-45-62-81(79(87)66(6)7)75-65-78(86)83(80(75)88)64-47-37-29-26-34-44-55-74-70(51-40-30-24-27-36-46-63-82-76(84)60-61-77(82)85)59-58-69(50-39-21-16-11-4)73(74)54-42-32-23-19-14-9-2/h60-61,65,67-74,86,88H,6,8-59,62-64H2,1-5,7H3
InChIKeyQAFKXOPJHIJJBU-UHFFFAOYSA-N
XLogP24.07
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds56
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.04
LogP ≤ 524.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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]-2-methylprop-2-enamide with MolForge

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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]-2-methylprop-2-enamide?
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]-2-methylprop-2-enamide (CID 123747151) 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]-2-methylprop-2-enamide.
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]-2-methylprop-2-enamide?
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]-2-methylprop-2-enamide is C=C(C)C(=O)N(CCCCCCCCC1C(CCCC)CCC(CCCCCC)C1CCCCCCCC)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]-2-methylprop-2-enamide?
The InChIKey is QAFKXOPJHIJJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H143N3O5/c1-8-13-18-22-31-41-53-72-68(49-38-20-15-10-3)57-56-67(48-17-12-5)71(72)52-43-33-25-28-35-45-62-81(79(87)66(6)7)75-65-78(86)83(80(75)88)64-47-37-29-26-34-44-55-74-70(51-40-30-24-27-36-46-63-82-76(84)60-61-77(82)85)59-58-69(50-39-21-16-11-4)73(74)54-42-32-23-19-14-9-2/h60-61,65,67-74,86,88H,6,8-59,62-64H2,1-5,7H3.
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]-2-methylprop-2-enamide?
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]-2-methylprop-2-enamide has a molecular weight of 1227.04 g/mol, XLogP of 24.07, 56 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]-2-methylprop-2-enamide is sourced from PubChem (CID 123747151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).