1-ethyl-3-[5-[2-[5-[3-ethyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]imidazolidine-2,4-dione

C26H46N4O4S2 — CID 22737193

About 1-ethyl-3-[5-[2-[5-[3-ethyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]imidazolidine-2,4-dione

1-ethyl-3-[5-[2-[5-[3-ethyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]imidazolidine-2,4-dione (PubChem CID 22737193) has the molecular formula C26H46N4O4S2 and a molecular weight of 542.81 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-[5-[3-ethyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[2-[5-[3-ethyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]imidazolidine-2,4-dione
• PubChem CID: 22737193
• Molecular Formula: C26H46N4O4S2
• Molecular Weight: 542.81 g/mol
• Exact Mass: 542.30
• IUPAC Name: 1-ethyl-3-[5-[2-[5-[3-ethyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]imidazolidine-2,4-dione
• SMILES: CCN1CC(=O)N(CCC(C)(C)CCOCCOCCC(C)(C)CCN2C(=S)CN(CC)C2=S)C1=O
• InChI: InChI=1S/C26H46N4O4S2/c1-7-27-19-21(31)29(23(27)32)13-9-25(3,4)11-15-33-17-18-34-16-12-26(5,6)10-14-30-22(35)20-28(8-2)24(30)36/h7-20H2,1-6H3
• InChIKey: JMPCRSYVERMECJ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 65.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.81
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[2-[5-[3-ethyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]imidazolidine-2,4-dione?

The IUPAC name of 1-ethyl-3-[5-[2-[5-[3-ethyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]imidazolidine-2,4-dione (CID 22737193) is 1-ethyl-3-[5-[2-[5-[3-ethyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]imidazolidine-2,4-dione.

What is the SMILES notation for 1-ethyl-3-[5-[2-[5-[3-ethyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]imidazolidine-2,4-dione?

The canonical SMILES for 1-ethyl-3-[5-[2-[5-[3-ethyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]imidazolidine-2,4-dione is CCN1CC(=O)N(CCC(C)(C)CCOCCOCCC(C)(C)CCN2C(=S)CN(CC)C2=S)C1=O.

What is the InChIKey of 1-ethyl-3-[5-[2-[5-[3-ethyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]imidazolidine-2,4-dione?

The InChIKey is JMPCRSYVERMECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O4S2/c1-7-27-19-21(31)29(23(27)32)13-9-25(3,4)11-15-33-17-18-34-16-12-26(5,6)10-14-30-22(35)20-28(8-2)24(30)36/h7-20H2,1-6H3.

What are the key properties of 1-ethyl-3-[5-[2-[5-[3-ethyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]imidazolidine-2,4-dione?

1-ethyl-3-[5-[2-[5-[3-ethyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]imidazolidine-2,4-dione has a molecular weight of 542.81 g/mol, XLogP of 4.17, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[2-[5-[3-ethyl-2,5-bis(sulfanylidene)imidazolidin-1-yl]-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]imidazolidine-2,4-dione is sourced from PubChem (CID 22737193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).