2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-4-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate

C54H68N4O9-2 — CID 22095499

About 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-4-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate

2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-4-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate (PubChem CID 22095499) has the molecular formula C54H68N4O9-2 and a molecular weight of 917.16 g/mol. Its IUPAC name is 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-4-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate.

Molecular Properties

• Compound Name: 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-4-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate
• PubChem CID: 22095499
• Molecular Formula: C54H68N4O9-2
• Molecular Weight: 917.16 g/mol
• Exact Mass: 916.50
• IUPAC Name: 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-4-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate
• SMILES: CCCCCOC#CC1(COC(=O)CCCCC)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4[O-])c(c23)N1
• InChI: InChI=1S/C54H68N4O9/c1-5-9-13-23-42(59)65-33-53(30-32-64-31-16-12-8-4)55-40-21-17-19-36-26-28-38(49(57-53)45(36)40)47-51(62)48(52(47)63)39-29-27-37-20-18-22-41-46(37)50(39)58-54(56-41,34-66-43(60)24-14-10-6-2)35-67-44(61)25-15-11-7-3/h17-22,26-29,47-48,51-52,55-58H,5-16,23-25,31,33-35H2,1-4H3/q-2
• InChIKey: ICIWJMJXQHDQOX-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 182.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.16
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-4-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate?

The IUPAC name of 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-4-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate (CID 22095499) is 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-4-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate.

What is the SMILES notation for 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-4-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate?

The canonical SMILES for 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-4-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate is CCCCCOC#CC1(COC(=O)CCCCC)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4[O-])c(c23)N1.

What is the InChIKey of 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-4-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate?

The InChIKey is ICIWJMJXQHDQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68N4O9/c1-5-9-13-23-42(59)65-33-53(30-32-64-31-16-12-8-4)55-40-21-17-19-36-26-28-38(49(57-53)45(36)40)47-51(62)48(52(47)63)39-29-27-37-20-18-22-41-46(37)50(39)58-54(56-41,34-66-43(60)24-14-10-6-2)35-67-44(61)25-15-11-7-3/h17-22,26-29,47-48,51-52,55-58H,5-16,23-25,31,33-35H2,1-4H3/q-2.

What are the key properties of 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-4-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate?

2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-4-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate has a molecular weight of 917.16 g/mol, XLogP of 8.94, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-4-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate is sourced from PubChem (CID 22095499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).