tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] ethene-1,1,2,2-tetracarboxylate

C42H72N4O12 — CID 138724239

About tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] ethene-1,1,2,2-tetracarboxylate

tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] ethene-1,1,2,2-tetracarboxylate (PubChem CID 138724239) has the molecular formula C42H72N4O12 and a molecular weight of 825.05 g/mol. Its IUPAC name is tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] ethene-1,1,2,2-tetracarboxylate.

Molecular Properties

• Compound Name: tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] ethene-1,1,2,2-tetracarboxylate
• PubChem CID: 138724239
• Molecular Formula: C42H72N4O12
• Molecular Weight: 825.05 g/mol
• Exact Mass: 824.51
• IUPAC Name: tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] ethene-1,1,2,2-tetracarboxylate
• SMILES: CC1(C)CC(COC(=O)C(C(=O)OCC2CC(C)(C)N(O)C2(C)C)=C(C(=O)OCC2CC(C)(C)N(O)C2(C)C)C(=O)OCC2CC(C)(C)N(O)C2(C)C)C(C)(C)N1O
• InChI: InChI=1S/C42H72N4O12/c1-35(2)17-25(39(9,10)43(35)51)21-55-31(47)29(32(48)56-22-26-18-36(3,4)44(52)40(26,11)12)30(33(49)57-23-27-19-37(5,6)45(53)41(27,13)14)34(50)58-24-28-20-38(7,8)46(54)42(28,15)16/h25-28,51-54H,17-24H2,1-16H3
• InChIKey: KGLFLDQZSNYRJW-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 199.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.05
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] ethene-1,1,2,2-tetracarboxylate?

The IUPAC name of tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] ethene-1,1,2,2-tetracarboxylate (CID 138724239) is tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] ethene-1,1,2,2-tetracarboxylate.

What is the SMILES notation for tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] ethene-1,1,2,2-tetracarboxylate?

The canonical SMILES for tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] ethene-1,1,2,2-tetracarboxylate is CC1(C)CC(COC(=O)C(C(=O)OCC2CC(C)(C)N(O)C2(C)C)=C(C(=O)OCC2CC(C)(C)N(O)C2(C)C)C(=O)OCC2CC(C)(C)N(O)C2(C)C)C(C)(C)N1O.

What is the InChIKey of tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] ethene-1,1,2,2-tetracarboxylate?

The InChIKey is KGLFLDQZSNYRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N4O12/c1-35(2)17-25(39(9,10)43(35)51)21-55-31(47)29(32(48)56-22-26-18-36(3,4)44(52)40(26,11)12)30(33(49)57-23-27-19-37(5,6)45(53)41(27,13)14)34(50)58-24-28-20-38(7,8)46(54)42(28,15)16/h25-28,51-54H,17-24H2,1-16H3.

What are the key properties of tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] ethene-1,1,2,2-tetracarboxylate?

tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] ethene-1,1,2,2-tetracarboxylate has a molecular weight of 825.05 g/mol, XLogP of 5.53, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] ethene-1,1,2,2-tetracarboxylate is sourced from PubChem (CID 138724239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).