4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C32H49N5O2 — CID 82018337

About 4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 82018337) has the molecular formula C32H49N5O2 and a molecular weight of 535.78 g/mol. Its IUPAC name is 4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 82018337
• Molecular Formula: C32H49N5O2
• Molecular Weight: 535.78 g/mol
• Exact Mass: 535.39
• IUPAC Name: 4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: CCCCCCCCCCCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccccc2)n(C)c1=O
• InChI: InChI=1S/C32H49N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-37-30(38)28-29(34(2)32(37)39)33-31-35(25-26-36(28)31)27-22-19-18-20-23-27/h18-20,22-23H,3-17,21,24-26H2,1-2H3
• InChIKey: BWPGASCPJJCFEI-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.78
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 82018337) is 4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is CCCCCCCCCCCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccccc2)n(C)c1=O.

What is the InChIKey of 4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?

The InChIKey is BWPGASCPJJCFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-37-30(38)28-29(34(2)32(37)39)33-31-35(25-26-36(28)31)27-22-19-18-20-23-27/h18-20,22-23H,3-17,21,24-26H2,1-2H3.

What are the key properties of 4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?

4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 535.78 g/mol, XLogP of 7.31, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 82018337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).