3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione

C30H52N4O5 — CID 22085275

About 3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione

3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione (PubChem CID 22085275) has the molecular formula C30H52N4O5 and a molecular weight of 548.77 g/mol. Its IUPAC name is 3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione
• PubChem CID: 22085275
• Molecular Formula: C30H52N4O5
• Molecular Weight: 548.77 g/mol
• Exact Mass: 548.39
• IUPAC Name: 3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione
• SMILES: C=CN1CC(=O)N(CCC(C)(C)CCCCOCCCCC(C)(C)CCCCN2C(=O)CN(CC)C2=O)C1=O
• InChI: InChI=1S/C30H52N4O5/c1-7-31-23-25(35)33(27(31)37)19-12-9-15-29(3,4)16-10-13-21-39-22-14-11-17-30(5,6)18-20-34-26(36)24-32(8-2)28(34)38/h8H,2,7,9-24H2,1,3-6H3
• InChIKey: JWHHJONCCGKVLD-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 90.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.77
LogP ≤ 5	5.65
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-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione?

The IUPAC name of 3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione (CID 22085275) is 3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione.

What is the SMILES notation for 3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione?

The canonical SMILES for 3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione is C=CN1CC(=O)N(CCC(C)(C)CCCCOCCCCC(C)(C)CCCCN2C(=O)CN(CC)C2=O)C1=O.

What is the InChIKey of 3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione?

The InChIKey is JWHHJONCCGKVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N4O5/c1-7-31-23-25(35)33(27(31)37)19-12-9-15-29(3,4)16-10-13-21-39-22-14-11-17-30(5,6)18-20-34-26(36)24-32(8-2)28(34)38/h8H,2,7,9-24H2,1,3-6H3.

What are the key properties of 3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione?

3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione has a molecular weight of 548.77 g/mol, XLogP of 5.65, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 22085275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).