3-[3,3-diethyl-7-[5-ethyl-5-[(3-ethyl-2,5-dioxoimidazolidin-1-yl)methyl]hept-6-enoxy]heptyl]-1-ethylimidazolidine-2,4-dione

C31H54N4O5 — CID 59079027

About 3-[3,3-diethyl-7-[5-ethyl-5-[(3-ethyl-2,5-dioxoimidazolidin-1-yl)methyl]hept-6-enoxy]heptyl]-1-ethylimidazolidine-2,4-dione

3-[3,3-diethyl-7-[5-ethyl-5-[(3-ethyl-2,5-dioxoimidazolidin-1-yl)methyl]hept-6-enoxy]heptyl]-1-ethylimidazolidine-2,4-dione (PubChem CID 59079027) has the molecular formula C31H54N4O5 and a molecular weight of 562.80 g/mol. Its IUPAC name is 3-[3,3-diethyl-7-[5-ethyl-5-[(3-ethyl-2,5-dioxoimidazolidin-1-yl)methyl]hept-6-enoxy]heptyl]-1-ethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[3,3-diethyl-7-[5-ethyl-5-[(3-ethyl-2,5-dioxoimidazolidin-1-yl)methyl]hept-6-enoxy]heptyl]-1-ethylimidazolidine-2,4-dione
• PubChem CID: 59079027
• Molecular Formula: C31H54N4O5
• Molecular Weight: 562.80 g/mol
• Exact Mass: 562.41
• IUPAC Name: 3-[3,3-diethyl-7-[5-ethyl-5-[(3-ethyl-2,5-dioxoimidazolidin-1-yl)methyl]hept-6-enoxy]heptyl]-1-ethylimidazolidine-2,4-dione
• SMILES: C=CC(CC)(CCCCOCCCCC(CC)(CC)CCN1C(=O)CN(CC)C1=O)CN1C(=O)CN(CC)C1=O
• InChI: InChI=1S/C31H54N4O5/c1-7-30(8-2,19-20-34-26(36)23-32(11-5)28(34)38)17-13-15-21-40-22-16-14-18-31(9-3,10-4)25-35-27(37)24-33(12-6)29(35)39/h9H,3,7-8,10-25H2,1-2,4-6H3
• InChIKey: TUNTVTRCMVZASU-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 90.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.80
LogP ≤ 5	5.69
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-[3,3-diethyl-7-[5-ethyl-5-[(3-ethyl-2,5-dioxoimidazolidin-1-yl)methyl]hept-6-enoxy]heptyl]-1-ethylimidazolidine-2,4-dione?

The IUPAC name of 3-[3,3-diethyl-7-[5-ethyl-5-[(3-ethyl-2,5-dioxoimidazolidin-1-yl)methyl]hept-6-enoxy]heptyl]-1-ethylimidazolidine-2,4-dione (CID 59079027) is 3-[3,3-diethyl-7-[5-ethyl-5-[(3-ethyl-2,5-dioxoimidazolidin-1-yl)methyl]hept-6-enoxy]heptyl]-1-ethylimidazolidine-2,4-dione.

What is the SMILES notation for 3-[3,3-diethyl-7-[5-ethyl-5-[(3-ethyl-2,5-dioxoimidazolidin-1-yl)methyl]hept-6-enoxy]heptyl]-1-ethylimidazolidine-2,4-dione?

The canonical SMILES for 3-[3,3-diethyl-7-[5-ethyl-5-[(3-ethyl-2,5-dioxoimidazolidin-1-yl)methyl]hept-6-enoxy]heptyl]-1-ethylimidazolidine-2,4-dione is C=CC(CC)(CCCCOCCCCC(CC)(CC)CCN1C(=O)CN(CC)C1=O)CN1C(=O)CN(CC)C1=O.

What is the InChIKey of 3-[3,3-diethyl-7-[5-ethyl-5-[(3-ethyl-2,5-dioxoimidazolidin-1-yl)methyl]hept-6-enoxy]heptyl]-1-ethylimidazolidine-2,4-dione?

The InChIKey is TUNTVTRCMVZASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N4O5/c1-7-30(8-2,19-20-34-26(36)23-32(11-5)28(34)38)17-13-15-21-40-22-16-14-18-31(9-3,10-4)25-35-27(37)24-33(12-6)29(35)39/h9H,3,7-8,10-25H2,1-2,4-6H3.

What are the key properties of 3-[3,3-diethyl-7-[5-ethyl-5-[(3-ethyl-2,5-dioxoimidazolidin-1-yl)methyl]hept-6-enoxy]heptyl]-1-ethylimidazolidine-2,4-dione?

3-[3,3-diethyl-7-[5-ethyl-5-[(3-ethyl-2,5-dioxoimidazolidin-1-yl)methyl]hept-6-enoxy]heptyl]-1-ethylimidazolidine-2,4-dione has a molecular weight of 562.80 g/mol, XLogP of 5.69, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,3-diethyl-7-[5-ethyl-5-[(3-ethyl-2,5-dioxoimidazolidin-1-yl)methyl]hept-6-enoxy]heptyl]-1-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 59079027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).