1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C56H25N2O8- — CID 58827419

About 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 58827419) has the molecular formula C56H25N2O8- and a molecular weight of 853.82 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

• Compound Name: 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
• PubChem CID: 58827419
• Molecular Formula: C56H25N2O8-
• Molecular Weight: 853.82 g/mol
• Exact Mass: 853.16
• IUPAC Name: 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
• SMILES: [CH-]=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C(OC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C56H25N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38-43-56(65-54(63)41-36-34-39-48-57-50(59)44-45-51(57)60)66-55(64)42-37-35-40-49-58-52(61)46-47-53(58)62/h1,44-47H,34-37,39-42,48-49H2/q-1
• InChIKey: QOPXWDKPJSQECJ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 127.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.82
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The IUPAC name of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 58827419) is 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

What is the SMILES notation for 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The canonical SMILES for 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is [CH-]=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C(OC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The InChIKey is QOPXWDKPJSQECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H25N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38-43-56(65-54(63)41-36-34-39-48-57-50(59)44-45-51(57)60)66-55(64)42-37-35-40-49-58-52(61)46-47-53(58)62/h1,44-47H,34-37,39-42,48-49H2/q-1.

What are the key properties of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?

1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 853.82 g/mol, XLogP of 6.59, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 58827419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).