N-[8-(3,6-dihexyl-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

C80H145N3O5 — CID 123852821

IUPACN-[8-(3,6-dihexyl-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
SMILESCCCCCCCCC1C(CCCCCC)CCC(CCCCCC)C1CCCCCCCCN(C(C)=O)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O
InChIInChI=1S/C80H145N3O5/c1-7-12-17-22-31-42-53-72-68(49-38-19-14-9-3)57-58-69(50-39-20-15-10-4)74(72)55-44-33-25-28-35-46-63-81(67(6)84)76-66-79(87)83(80(76)88)65-48-37-29-26-34-45-56-75-71(52-41-30-24-27-36-47-64-82-77(85)61-62-78(82)86)60-59-70(51-40-21-16-11-5)73(75)54-43-32-23-18-13-8-2/h61-62,66,68-75,87-88H,7-60,63-65H2,1-6H3
InChIKeyDVYWFEJETOEMQT-UHFFFAOYSA-N
MW1229.06 g/mol
LogP24.30
Rot. Bonds57

About N-[8-(3,6-dihexyl-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-(3,6-dihexyl-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 123852821) has the molecular formula C80H145N3O5 and a molecular weight of 1229.06 g/mol. Its IUPAC name is N-[8-(3,6-dihexyl-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 NameN-[8-(3,6-dihexyl-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 CID123852821
Molecular FormulaC80H145N3O5
Molecular Weight1229.06 g/mol
Exact Mass1228.12
IUPAC NameN-[8-(3,6-dihexyl-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
SMILESCCCCCCCCC1C(CCCCCC)CCC(CCCCCC)C1CCCCCCCCN(C(C)=O)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O
InChIInChI=1S/C80H145N3O5/c1-7-12-17-22-31-42-53-72-68(49-38-19-14-9-3)57-58-69(50-39-20-15-10-4)74(72)55-44-33-25-28-35-46-63-81(67(6)84)76-66-79(87)83(80(76)88)65-48-37-29-26-34-45-56-75-71(52-41-30-24-27-36-47-64-82-77(85)61-62-78(82)86)60-59-70(51-40-21-16-11-5)73(75)54-43-32-23-18-13-8-2/h61-62,66,68-75,87-88H,7-60,63-65H2,1-6H3
InChIKeyDVYWFEJETOEMQT-UHFFFAOYSA-N
XLogP24.30
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds57
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001229.06
LogP ≤ 524.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[8-(3,6-dihexyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-(3,6-dihexyl-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-(3,6-dihexyl-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 123852821) is N-[8-(3,6-dihexyl-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-(3,6-dihexyl-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-(3,6-dihexyl-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(CCCCCC)C1CCCCCCCCN(C(C)=O)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCCCC)c1O.
What is the InChIKey of N-[8-(3,6-dihexyl-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 DVYWFEJETOEMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H145N3O5/c1-7-12-17-22-31-42-53-72-68(49-38-19-14-9-3)57-58-69(50-39-20-15-10-4)74(72)55-44-33-25-28-35-46-63-81(67(6)84)76-66-79(87)83(80(76)88)65-48-37-29-26-34-45-56-75-71(52-41-30-24-27-36-47-64-82-77(85)61-62-78(82)86)60-59-70(51-40-21-16-11-5)73(75)54-43-32-23-18-13-8-2/h61-62,66,68-75,87-88H,7-60,63-65H2,1-6H3.
What are the key properties of N-[8-(3,6-dihexyl-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-(3,6-dihexyl-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 1229.06 g/mol, XLogP of 24.30, 57 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(3,6-dihexyl-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 123852821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).