4,6-bis(methoxymethyl)-1-(2-methylpropyl)-3-(4-propan-2-yloxybut-2-enoxymethyl)-3a,6a-dipropylimidazo[4,5-d]imidazole-2,5-dione

C26H48N4O6 — CID 91505685

About 4,6-bis(methoxymethyl)-1-(2-methylpropyl)-3-(4-propan-2-yloxybut-2-enoxymethyl)-3a,6a-dipropylimidazo[4,5-d]imidazole-2,5-dione

4,6-bis(methoxymethyl)-1-(2-methylpropyl)-3-(4-propan-2-yloxybut-2-enoxymethyl)-3a,6a-dipropylimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 91505685) has the molecular formula C26H48N4O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is 4,6-bis(methoxymethyl)-1-(2-methylpropyl)-3-(4-propan-2-yloxybut-2-enoxymethyl)-3a,6a-dipropylimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

• Compound Name: 4,6-bis(methoxymethyl)-1-(2-methylpropyl)-3-(4-propan-2-yloxybut-2-enoxymethyl)-3a,6a-dipropylimidazo[4,5-d]imidazole-2,5-dione
• PubChem CID: 91505685
• Molecular Formula: C26H48N4O6
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.36
• IUPAC Name: 4,6-bis(methoxymethyl)-1-(2-methylpropyl)-3-(4-propan-2-yloxybut-2-enoxymethyl)-3a,6a-dipropylimidazo[4,5-d]imidazole-2,5-dione
• SMILES: CCCC12N(COC)C(=O)N(COC)C1(CCC)N(CC(C)C)C(=O)N2COCC=CCOC(C)C
• InChI: InChI=1S/C26H48N4O6/c1-9-13-25-26(14-10-2,29(19-34-8)24(32)28(25)18-33-7)30(23(31)27(25)17-21(3)4)20-35-15-11-12-16-36-22(5)6/h11-12,21-22H,9-10,13-20H2,1-8H3
• InChIKey: FWYWIRPHRWOADO-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 84.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	4.27
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(methoxymethyl)-1-(2-methylpropyl)-3-(4-propan-2-yloxybut-2-enoxymethyl)-3a,6a-dipropylimidazo[4,5-d]imidazole-2,5-dione?

The IUPAC name of 4,6-bis(methoxymethyl)-1-(2-methylpropyl)-3-(4-propan-2-yloxybut-2-enoxymethyl)-3a,6a-dipropylimidazo[4,5-d]imidazole-2,5-dione (CID 91505685) is 4,6-bis(methoxymethyl)-1-(2-methylpropyl)-3-(4-propan-2-yloxybut-2-enoxymethyl)-3a,6a-dipropylimidazo[4,5-d]imidazole-2,5-dione.

What is the SMILES notation for 4,6-bis(methoxymethyl)-1-(2-methylpropyl)-3-(4-propan-2-yloxybut-2-enoxymethyl)-3a,6a-dipropylimidazo[4,5-d]imidazole-2,5-dione?

The canonical SMILES for 4,6-bis(methoxymethyl)-1-(2-methylpropyl)-3-(4-propan-2-yloxybut-2-enoxymethyl)-3a,6a-dipropylimidazo[4,5-d]imidazole-2,5-dione is CCCC12N(COC)C(=O)N(COC)C1(CCC)N(CC(C)C)C(=O)N2COCC=CCOC(C)C.

What is the InChIKey of 4,6-bis(methoxymethyl)-1-(2-methylpropyl)-3-(4-propan-2-yloxybut-2-enoxymethyl)-3a,6a-dipropylimidazo[4,5-d]imidazole-2,5-dione?

The InChIKey is FWYWIRPHRWOADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N4O6/c1-9-13-25-26(14-10-2,29(19-34-8)24(32)28(25)18-33-7)30(23(31)27(25)17-21(3)4)20-35-15-11-12-16-36-22(5)6/h11-12,21-22H,9-10,13-20H2,1-8H3.

What are the key properties of 4,6-bis(methoxymethyl)-1-(2-methylpropyl)-3-(4-propan-2-yloxybut-2-enoxymethyl)-3a,6a-dipropylimidazo[4,5-d]imidazole-2,5-dione?

4,6-bis(methoxymethyl)-1-(2-methylpropyl)-3-(4-propan-2-yloxybut-2-enoxymethyl)-3a,6a-dipropylimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 512.69 g/mol, XLogP of 4.27, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis(methoxymethyl)-1-(2-methylpropyl)-3-(4-propan-2-yloxybut-2-enoxymethyl)-3a,6a-dipropylimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 91505685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).