2,4-bis(2,2-dicyclohexyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate

C50H62N4O2-2 — CID 58828066

About 2,4-bis(2,2-dicyclohexyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate

2,4-bis(2,2-dicyclohexyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate (PubChem CID 58828066) has the molecular formula C50H62N4O2-2 and a molecular weight of 751.07 g/mol. Its IUPAC name is 2,4-bis(2,2-dicyclohexyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate.

Molecular Properties

• Compound Name: 2,4-bis(2,2-dicyclohexyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
• PubChem CID: 58828066
• Molecular Formula: C50H62N4O2-2
• Molecular Weight: 751.07 g/mol
• Exact Mass: 750.49
• IUPAC Name: 2,4-bis(2,2-dicyclohexyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
• SMILES: [O-]C1C(c2ccc3cccc4c3c2NC(C2CCCCC2)(C2CCCCC2)N4)C([O-])C1c1ccc2cccc3c2c1NC(C1CCCCC1)(C1CCCCC1)N3
• InChI: InChI=1S/C50H62N4O2/c55-47-43(37-29-27-31-15-13-25-39-41(31)45(37)53-49(51-39,33-17-5-1-6-18-33)34-19-7-2-8-20-34)48(56)44(47)38-30-28-32-16-14-26-40-42(32)46(38)54-50(52-40,35-21-9-3-10-22-35)36-23-11-4-12-24-36/h13-16,25-30,33-36,43-44,47-48,51-54H,1-12,17-24H2/q-2
• InChIKey: PMDPRIVIEROGGS-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 94.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.07
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,4-bis(2,2-dicyclohexyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate (CID 58828066) is 2,4-bis(2,2-dicyclohexyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate.

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

The canonical SMILES for 2,4-bis(2,2-dicyclohexyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate is [O-]C1C(c2ccc3cccc4c3c2NC(C2CCCCC2)(C2CCCCC2)N4)C([O-])C1c1ccc2cccc3c2c1NC(C1CCCCC1)(C1CCCCC1)N3.

What is the InChIKey of 2,4-bis(2,2-dicyclohexyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate?

The InChIKey is PMDPRIVIEROGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N4O2/c55-47-43(37-29-27-31-15-13-25-39-41(31)45(37)53-49(51-39,33-17-5-1-6-18-33)34-19-7-2-8-20-34)48(56)44(47)38-30-28-32-16-14-26-40-42(32)46(38)54-50(52-40,35-21-9-3-10-22-35)36-23-11-4-12-24-36/h13-16,25-30,33-36,43-44,47-48,51-54H,1-12,17-24H2/q-2.

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

2,4-bis(2,2-dicyclohexyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate has a molecular weight of 751.07 g/mol, XLogP of 10.72, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(2,2-dicyclohexyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate is sourced from PubChem (CID 58828066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).