2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate

C39H69N3O9 — CID 138724284

About 2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate

2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate (PubChem CID 138724284) has the molecular formula C39H69N3O9 and a molecular weight of 723.99 g/mol. Its IUPAC name is 2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: 2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
• PubChem CID: 138724284
• Molecular Formula: C39H69N3O9
• Molecular Weight: 723.99 g/mol
• Exact Mass: 723.50
• IUPAC Name: 2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
• SMILES: CC1(C)CC(C(=O)OCCOC2CC(OCCOC(=O)C3CC(C)(C)NC3(C)C)CC(OCCOC(=O)C3CC(C)(C)NC3(C)C)C2)C(C)(C)N1
• InChI: InChI=1S/C39H69N3O9/c1-34(2)22-28(37(7,8)40-34)31(43)49-16-13-46-25-19-26(47-14-17-50-32(44)29-23-35(3,4)41-38(29,9)10)21-27(20-25)48-15-18-51-33(45)30-24-36(5,6)42-39(30,11)12/h25-30,40-42H,13-24H2,1-12H3
• InChIKey: IGWIBRIBZCFTTL-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 142.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.99
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate?

The IUPAC name of 2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate (CID 138724284) is 2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate.

What is the SMILES notation for 2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate?

The canonical SMILES for 2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate is CC1(C)CC(C(=O)OCCOC2CC(OCCOC(=O)C3CC(C)(C)NC3(C)C)CC(OCCOC(=O)C3CC(C)(C)NC3(C)C)C2)C(C)(C)N1.

What is the InChIKey of 2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate?

The InChIKey is IGWIBRIBZCFTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H69N3O9/c1-34(2)22-28(37(7,8)40-34)31(43)49-16-13-46-25-19-26(47-14-17-50-32(44)29-23-35(3,4)41-38(29,9)10)21-27(20-25)48-15-18-51-33(45)30-24-36(5,6)42-39(30,11)12/h25-30,40-42H,13-24H2,1-12H3.

What are the key properties of 2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate?

2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate has a molecular weight of 723.99 g/mol, XLogP of 4.46, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 138724284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).