[2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate

C37H47N9O13 — CID 172844336

About [2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate

[2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 172844336) has the molecular formula C37H47N9O13 and a molecular weight of 825.83 g/mol. Its IUPAC name is [2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

• Compound Name: [2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
• PubChem CID: 172844336
• Molecular Formula: C37H47N9O13
• Molecular Weight: 825.83 g/mol
• Exact Mass: 825.33
• IUPAC Name: [2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
• SMILES: [N-]=[N+]=NCCOCCOCCOCCNC(=O)c1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])ccc1-2
• InChI: InChI=1S/C37H47N9O13/c38-44-42-9-13-54-17-21-56-19-15-52-11-7-40-35(49)26-1-3-28-29-4-2-27(36(50)41-8-12-53-16-20-57-22-18-55-14-10-43-45-39)24-31(29)32(30(28)23-26)25-58-37(51)59-46-33(47)5-6-34(46)48/h1-4,23-24,32H,5-22,25H2,(H,40,49)(H,41,50)
• InChIKey: XFGBPTXUPMVOQU-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 284.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.83
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?

The IUPAC name of [2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (CID 172844336) is [2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate.

What is the SMILES notation for [2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?

The canonical SMILES for [2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is [N-]=[N+]=NCCOCCOCCOCCNC(=O)c1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])ccc1-2.

What is the InChIKey of [2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?

The InChIKey is XFGBPTXUPMVOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N9O13/c38-44-42-9-13-54-17-21-56-19-15-52-11-7-40-35(49)26-1-3-28-29-4-2-27(36(50)41-8-12-53-16-20-57-22-18-55-14-10-43-45-39)24-31(29)32(30(28)23-26)25-58-37(51)59-46-33(47)5-6-34(46)48/h1-4,23-24,32H,5-22,25H2,(H,40,49)(H,41,50).

What are the key properties of [2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?

[2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 825.83 g/mol, XLogP of 3.20, 29 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 172844336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).