3-[2,2-diethyl-6-[6-ethyl-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octan-2-yl]oxyhexyl]-1-ethylimidazolidine-2,4-dione

C30H54N4O5 — CID 69459287

About 3-[2,2-diethyl-6-[6-ethyl-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octan-2-yl]oxyhexyl]-1-ethylimidazolidine-2,4-dione

3-[2,2-diethyl-6-[6-ethyl-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octan-2-yl]oxyhexyl]-1-ethylimidazolidine-2,4-dione (PubChem CID 69459287) has the molecular formula C30H54N4O5 and a molecular weight of 550.79 g/mol. Its IUPAC name is 3-[2,2-diethyl-6-[6-ethyl-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octan-2-yl]oxyhexyl]-1-ethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2,2-diethyl-6-[6-ethyl-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octan-2-yl]oxyhexyl]-1-ethylimidazolidine-2,4-dione
• PubChem CID: 69459287
• Molecular Formula: C30H54N4O5
• Molecular Weight: 550.79 g/mol
• Exact Mass: 550.41
• IUPAC Name: 3-[2,2-diethyl-6-[6-ethyl-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octan-2-yl]oxyhexyl]-1-ethylimidazolidine-2,4-dione
• SMILES: CCC(CC)CC(CC(C)OCCCCC(CC)(CC)CN1C(=O)CN(CC)C1=O)N1C(=O)CN(CC)C1=O
• InChI: InChI=1S/C30H54N4O5/c1-8-24(9-2)19-25(34-27(36)21-32(13-6)29(34)38)18-23(7)39-17-15-14-16-30(10-3,11-4)22-33-26(35)20-31(12-5)28(33)37/h23-25H,8-22H2,1-7H3
• InChIKey: CUBGJOTWFNAQFH-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 90.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.79
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-diethyl-6-[6-ethyl-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octan-2-yl]oxyhexyl]-1-ethylimidazolidine-2,4-dione?

The IUPAC name of 3-[2,2-diethyl-6-[6-ethyl-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octan-2-yl]oxyhexyl]-1-ethylimidazolidine-2,4-dione (CID 69459287) is 3-[2,2-diethyl-6-[6-ethyl-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octan-2-yl]oxyhexyl]-1-ethylimidazolidine-2,4-dione.

What is the SMILES notation for 3-[2,2-diethyl-6-[6-ethyl-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octan-2-yl]oxyhexyl]-1-ethylimidazolidine-2,4-dione?

The canonical SMILES for 3-[2,2-diethyl-6-[6-ethyl-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octan-2-yl]oxyhexyl]-1-ethylimidazolidine-2,4-dione is CCC(CC)CC(CC(C)OCCCCC(CC)(CC)CN1C(=O)CN(CC)C1=O)N1C(=O)CN(CC)C1=O.

What is the InChIKey of 3-[2,2-diethyl-6-[6-ethyl-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octan-2-yl]oxyhexyl]-1-ethylimidazolidine-2,4-dione?

The InChIKey is CUBGJOTWFNAQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N4O5/c1-8-24(9-2)19-25(34-27(36)21-32(13-6)29(34)38)18-23(7)39-17-15-14-16-30(10-3,11-4)22-33-26(35)20-31(12-5)28(33)37/h23-25H,8-22H2,1-7H3.

What are the key properties of 3-[2,2-diethyl-6-[6-ethyl-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octan-2-yl]oxyhexyl]-1-ethylimidazolidine-2,4-dione?

3-[2,2-diethyl-6-[6-ethyl-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octan-2-yl]oxyhexyl]-1-ethylimidazolidine-2,4-dione has a molecular weight of 550.79 g/mol, XLogP of 5.52, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2-diethyl-6-[6-ethyl-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octan-2-yl]oxyhexyl]-1-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 69459287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).