bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[2-hydroxy-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]-4-methoxyheptanedioate

C37H69N3O9 — CID 138724250

About bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[2-hydroxy-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]-4-methoxyheptanedioate

bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[2-hydroxy-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]-4-methoxyheptanedioate (PubChem CID 138724250) has the molecular formula C37H69N3O9 and a molecular weight of 699.97 g/mol. Its IUPAC name is bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[2-hydroxy-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]-4-methoxyheptanedioate.

Molecular Properties

• Compound Name: bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[2-hydroxy-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]-4-methoxyheptanedioate
• PubChem CID: 138724250
• Molecular Formula: C37H69N3O9
• Molecular Weight: 699.97 g/mol
• Exact Mass: 699.50
• IUPAC Name: bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[2-hydroxy-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]-4-methoxyheptanedioate
• SMILES: COC(CCC(=O)OCC1CC(C)(C)N(O)C1(C)C)(CCC(=O)OCC1CC(C)(C)N(O)C1(C)C)CC(O)OCC1CC(C)(C)NC1(C)C
• InChI: InChI=1S/C37H69N3O9/c1-31(2)18-25(34(7,8)38-31)22-49-30(43)21-37(46-13,16-14-28(41)47-23-26-19-32(3,4)39(44)35(26,9)10)17-15-29(42)48-24-27-20-33(5,6)40(45)36(27,11)12/h25-27,30,38,43-45H,14-24H2,1-13H3
• InChIKey: BPPRTCAEABRGFL-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 150.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.97
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[2-hydroxy-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]-4-methoxyheptanedioate?

The IUPAC name of bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[2-hydroxy-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]-4-methoxyheptanedioate (CID 138724250) is bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[2-hydroxy-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]-4-methoxyheptanedioate.

What is the SMILES notation for bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[2-hydroxy-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]-4-methoxyheptanedioate?

The canonical SMILES for bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[2-hydroxy-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]-4-methoxyheptanedioate is COC(CCC(=O)OCC1CC(C)(C)N(O)C1(C)C)(CCC(=O)OCC1CC(C)(C)N(O)C1(C)C)CC(O)OCC1CC(C)(C)NC1(C)C.

What is the InChIKey of bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[2-hydroxy-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]-4-methoxyheptanedioate?

The InChIKey is BPPRTCAEABRGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69N3O9/c1-31(2)18-25(34(7,8)38-31)22-49-30(43)21-37(46-13,16-14-28(41)47-23-26-19-32(3,4)39(44)35(26,9)10)17-15-29(42)48-24-27-20-33(5,6)40(45)36(27,11)12/h25-27,30,38,43-45H,14-24H2,1-13H3.

What are the key properties of bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[2-hydroxy-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]-4-methoxyheptanedioate?

bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[2-hydroxy-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]-4-methoxyheptanedioate has a molecular weight of 699.97 g/mol, XLogP of 5.45, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[2-hydroxy-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]-4-methoxyheptanedioate is sourced from PubChem (CID 138724250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).