2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate

C42H50N4O6-2 — CID 21135123

About 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate

2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate (PubChem CID 21135123) has the molecular formula C42H50N4O6-2 and a molecular weight of 706.88 g/mol. Its IUPAC name is 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate.

Molecular Properties

• Compound Name: 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
• PubChem CID: 21135123
• Molecular Formula: C42H50N4O6-2
• Molecular Weight: 706.88 g/mol
• Exact Mass: 706.37
• IUPAC Name: 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
• SMILES: CCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(C)(C)N6)C4[O-])ccc(c23)N1
• InChI: InChI=1S/C42H50N4O6/c1-5-7-9-17-33(47)51-23-42(24-52-34(48)18-10-8-6-2)45-30-16-12-14-26-28(20-22-32(46-42)36(26)30)38-39(49)37(40(38)50)27-19-21-31-35-25(27)13-11-15-29(35)43-41(3,4)44-31/h11-16,19-22,37-40,43-46H,5-10,17-18,23-24H2,1-4H3/q-2
• InChIKey: CUXIFWWSTORXNU-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 146.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.88
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate?

The IUPAC name of 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate (CID 21135123) is 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate.

What is the SMILES notation for 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate?

The canonical SMILES for 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate is CCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(C)(C)N6)C4[O-])ccc(c23)N1.

What is the InChIKey of 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate?

The InChIKey is CUXIFWWSTORXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N4O6/c1-5-7-9-17-33(47)51-23-42(24-52-34(48)18-10-8-6-2)45-30-16-12-14-26-28(20-22-32(46-42)36(26)30)38-39(49)37(40(38)50)27-19-21-31-35-25(27)13-11-15-29(35)43-41(3,4)44-31/h11-16,19-22,37-40,43-46H,5-10,17-18,23-24H2,1-4H3/q-2.

What are the key properties of 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate?

2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate has a molecular weight of 706.88 g/mol, XLogP of 6.69, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate is sourced from PubChem (CID 21135123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).