2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate

C78H114N4O10-2 — CID 22095392

About 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate

2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate (PubChem CID 22095392) has the molecular formula C78H114N4O10-2 and a molecular weight of 1267.79 g/mol. Its IUPAC name is 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate.

Molecular Properties

• Compound Name: 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate
• PubChem CID: 22095392
• Molecular Formula: C78H114N4O10-2
• Molecular Weight: 1267.79 g/mol
• Exact Mass: 1266.85
• IUPAC Name: 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate
• SMILES: CCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)Nc2cccc3ccc(C4=C([O-])C(c5ccc6cccc7c6c5NC(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)N7)=C4[O-])c(c23)N1
• InChI: InChI=1S/C78H116N4O10/c1-5-9-13-17-21-25-29-33-37-47-65(83)89-55-77(56-90-66(84)48-38-34-30-26-22-18-14-10-6-2)79-63-45-41-43-59-51-53-61(73(81-77)69(59)63)71-75(87)72(76(71)88)62-54-52-60-44-42-46-64-70(60)74(62)82-78(80-64,57-91-67(85)49-39-35-31-27-23-19-15-11-7-3)58-92-68(86)50-40-36-32-28-24-20-16-12-8-4/h41-46,51-54,79-82,87-88H,5-40,47-50,55-58H2,1-4H3/p-2
• InChIKey: SHHJHYXYUAYXFN-UHFFFAOYSA-L
• XLogP: 18.77
• TPSA: 199.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 50
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.79
LogP ≤ 5	18.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate?

The IUPAC name of 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate (CID 22095392) is 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate.

What is the SMILES notation for 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate?

The canonical SMILES for 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate is CCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)Nc2cccc3ccc(C4=C([O-])C(c5ccc6cccc7c6c5NC(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)N7)=C4[O-])c(c23)N1.

What is the InChIKey of 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate?

The InChIKey is SHHJHYXYUAYXFN-UHFFFAOYSA-L. The full InChI is InChI=1S/C78H116N4O10/c1-5-9-13-17-21-25-29-33-37-47-65(83)89-55-77(56-90-66(84)48-38-34-30-26-22-18-14-10-6-2)79-63-45-41-43-59-51-53-61(73(81-77)69(59)63)71-75(87)72(76(71)88)62-54-52-60-44-42-46-64-70(60)74(62)82-78(80-64,57-91-67(85)49-39-35-31-27-23-19-15-11-7-3)58-92-68(86)50-40-36-32-28-24-20-16-12-8-4/h41-46,51-54,79-82,87-88H,5-40,47-50,55-58H2,1-4H3/p-2.

What are the key properties of 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate?

2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate has a molecular weight of 1267.79 g/mol, XLogP of 18.77, 50 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate is sourced from PubChem (CID 22095392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).