4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate

C50H76N4O9 — CID 140895398

About 4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate

4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate (PubChem CID 140895398) has the molecular formula C50H76N4O9 and a molecular weight of 877.18 g/mol. Its IUPAC name is 4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate.

Molecular Properties

• Compound Name: 4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
• PubChem CID: 140895398
• Molecular Formula: C50H76N4O9
• Molecular Weight: 877.18 g/mol
• Exact Mass: 876.56
• IUPAC Name: 4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
• SMILES: CC1(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)NC3(C)C)c3c(C(=O)OCC4CC(C)(C)N(O)C4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C(C)(C)N1
• InChI: InChI=1S/C50H76N4O9/c1-43(2)21-29(47(9,10)51-43)25-60-39(55)33-17-18-35(41(57)62-27-31-23-45(5,6)53-49(31,13)14)38-36(42(58)63-28-32-24-46(7,8)54(59)50(32,15)16)20-19-34(37(33)38)40(56)61-26-30-22-44(3,4)52-48(30,11)12/h17-20,29-32,51-53,59H,21-28H2,1-16H3
• InChIKey: GHURQHYPNZMBNM-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 164.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.18
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?

The IUPAC name of 4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate (CID 140895398) is 4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate.

What is the SMILES notation for 4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?

The canonical SMILES for 4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate is CC1(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)NC3(C)C)c3c(C(=O)OCC4CC(C)(C)N(O)C4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C(C)(C)N1.

What is the InChIKey of 4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?

The InChIKey is GHURQHYPNZMBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H76N4O9/c1-43(2)21-29(47(9,10)51-43)25-60-39(55)33-17-18-35(41(57)62-27-31-23-45(5,6)53-49(31,13)14)38-36(42(58)63-28-32-24-46(7,8)54(59)50(32,15)16)20-19-34(37(33)38)40(56)61-26-30-22-44(3,4)52-48(30,11)12/h17-20,29-32,51-53,59H,21-28H2,1-16H3.

What are the key properties of 4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?

4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate has a molecular weight of 877.18 g/mol, XLogP of 8.24, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O,5-O,8-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate is sourced from PubChem (CID 140895398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).