1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione

C29H48N4O4S2 — CID 90971801

About 1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione

1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione (PubChem CID 90971801) has the molecular formula C29H48N4O4S2 and a molecular weight of 580.86 g/mol. Its IUPAC name is 1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione.

Molecular Properties

• Compound Name: 1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione
• PubChem CID: 90971801
• Molecular Formula: C29H48N4O4S2
• Molecular Weight: 580.86 g/mol
• Exact Mass: 580.31
• IUPAC Name: 1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione
• SMILES: CCn1cc(O)n(CC(C)(C)CCCC(=O)CCCC(=O)CCCC(C)(C)Cn2c(S)cn(CC)c2=S)c1=O
• InChI: InChI=1S/C29H48N4O4S2/c1-7-30-18-24(36)32(26(30)37)20-28(3,4)16-10-14-22(34)12-9-13-23(35)15-11-17-29(5,6)21-33-25(38)19-31(8-2)27(33)39/h18-19,36,38H,7-17,20-21H2,1-6H3
• InChIKey: WWDGLJCJRDTSRY-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 91.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.86
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione?

The IUPAC name of 1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione (CID 90971801) is 1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione.

What is the SMILES notation for 1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione?

The canonical SMILES for 1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione is CCn1cc(O)n(CC(C)(C)CCCC(=O)CCCC(=O)CCCC(C)(C)Cn2c(S)cn(CC)c2=S)c1=O.

What is the InChIKey of 1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione?

The InChIKey is WWDGLJCJRDTSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O4S2/c1-7-30-18-24(36)32(26(30)37)20-28(3,4)16-10-14-22(34)12-9-13-23(35)15-11-17-29(5,6)21-33-25(38)19-31(8-2)27(33)39/h18-19,36,38H,7-17,20-21H2,1-6H3.

What are the key properties of 1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione?

1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione has a molecular weight of 580.86 g/mol, XLogP of 6.42, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione is sourced from PubChem (CID 90971801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).