2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol

C56H84N4O2 — CID 22095502

About 2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol

2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol (PubChem CID 22095502) has the molecular formula C56H84N4O2 and a molecular weight of 845.31 g/mol. Its IUPAC name is 2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol.

Molecular Properties

• Compound Name: 2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol
• PubChem CID: 22095502
• Molecular Formula: C56H84N4O2
• Molecular Weight: 845.31 g/mol
• Exact Mass: 844.66
• IUPAC Name: 2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol
• SMILES: CCCCCCCCCCCCCC1(CC)Nc2cccc3ccc(C4C(O)C(c5ccc6cccc7c6c5NC(CC)(CCCCCCCCCCCCC)N7)C4O)c(c23)N1
• InChI: InChI=1S/C56H84N4O2/c1-5-9-11-13-15-17-19-21-23-25-27-39-55(7-3)57-45-33-29-31-41-35-37-43(51(59-55)47(41)45)49-53(61)50(54(49)62)44-38-36-42-32-30-34-46-48(42)52(44)60-56(8-4,58-46)40-28-26-24-22-20-18-16-14-12-10-6-2/h29-38,49-50,53-54,57-62H,5-28,39-40H2,1-4H3
• InChIKey: KGLFIHKDYHSRQF-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 88.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.31
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol?

The IUPAC name of 2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol (CID 22095502) is 2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol.

What is the SMILES notation for 2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol?

The canonical SMILES for 2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol is CCCCCCCCCCCCCC1(CC)Nc2cccc3ccc(C4C(O)C(c5ccc6cccc7c6c5NC(CC)(CCCCCCCCCCCCC)N7)C4O)c(c23)N1.

What is the InChIKey of 2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol?

The InChIKey is KGLFIHKDYHSRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H84N4O2/c1-5-9-11-13-15-17-19-21-23-25-27-39-55(7-3)57-45-33-29-31-41-35-37-43(51(59-55)47(41)45)49-53(61)50(54(49)62)44-38-36-42-32-30-34-46-48(42)52(44)60-56(8-4,58-46)40-28-26-24-22-20-18-16-14-12-10-6-2/h29-38,49-50,53-54,57-62H,5-28,39-40H2,1-4H3.

What are the key properties of 2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol?

2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol has a molecular weight of 845.31 g/mol, XLogP of 15.89, 28 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol is sourced from PubChem (CID 22095502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).