3-[9-[5-ethenyl-5-ethyl-8-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octoxy]-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione

C35H62N4O5 — CID 59079005

About 3-[9-[5-ethenyl-5-ethyl-8-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octoxy]-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione

3-[9-[5-ethenyl-5-ethyl-8-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octoxy]-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione (PubChem CID 59079005) has the molecular formula C35H62N4O5 and a molecular weight of 618.90 g/mol. Its IUPAC name is 3-[9-[5-ethenyl-5-ethyl-8-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octoxy]-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[9-[5-ethenyl-5-ethyl-8-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octoxy]-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione
• PubChem CID: 59079005
• Molecular Formula: C35H62N4O5
• Molecular Weight: 618.90 g/mol
• Exact Mass: 618.47
• IUPAC Name: 3-[9-[5-ethenyl-5-ethyl-8-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octoxy]-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione
• SMILES: C=CC(CC)(CCCCOCCCCC(CC)(CC)CCCCN1C(=O)CN(CC)C1=O)CCCN1C(=O)CN(CC)C1=O
• InChI: InChI=1S/C35H62N4O5/c1-7-34(8-2,20-13-16-24-38-30(40)28-36(11-5)32(38)42)21-14-17-26-44-27-18-15-22-35(9-3,10-4)23-19-25-39-31(41)29-37(12-6)33(39)43/h9H,3,7-8,10-29H2,1-2,4-6H3
• InChIKey: VXQRXCAMMZBDPH-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 90.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.90
LogP ≤ 5	7.25
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[5-ethenyl-5-ethyl-8-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octoxy]-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione?

The IUPAC name of 3-[9-[5-ethenyl-5-ethyl-8-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octoxy]-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione (CID 59079005) is 3-[9-[5-ethenyl-5-ethyl-8-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octoxy]-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione.

What is the SMILES notation for 3-[9-[5-ethenyl-5-ethyl-8-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octoxy]-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione?

The canonical SMILES for 3-[9-[5-ethenyl-5-ethyl-8-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octoxy]-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione is C=CC(CC)(CCCCOCCCCC(CC)(CC)CCCCN1C(=O)CN(CC)C1=O)CCCN1C(=O)CN(CC)C1=O.

What is the InChIKey of 3-[9-[5-ethenyl-5-ethyl-8-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octoxy]-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione?

The InChIKey is VXQRXCAMMZBDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62N4O5/c1-7-34(8-2,20-13-16-24-38-30(40)28-36(11-5)32(38)42)21-14-17-26-44-27-18-15-22-35(9-3,10-4)23-19-25-39-31(41)29-37(12-6)33(39)43/h9H,3,7-8,10-29H2,1-2,4-6H3.

What are the key properties of 3-[9-[5-ethenyl-5-ethyl-8-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octoxy]-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione?

3-[9-[5-ethenyl-5-ethyl-8-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octoxy]-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione has a molecular weight of 618.90 g/mol, XLogP of 7.25, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[5-ethenyl-5-ethyl-8-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octoxy]-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 59079005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).