7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate

C50H93N3O6 — CID 135329693

About 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate

7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate (PubChem CID 135329693) has the molecular formula C50H93N3O6 and a molecular weight of 832.31 g/mol. Its IUPAC name is 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate.

Molecular Properties

• Compound Name: 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate
• PubChem CID: 135329693
• Molecular Formula: C50H93N3O6
• Molecular Weight: 832.31 g/mol
• Exact Mass: 831.71
• IUPAC Name: 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate
• SMILES: CCCCCCCCCC(=O)OCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1c(NC)c(=O)c1=O
• InChI: InChI=1S/C50H93N3O6/c1-5-8-11-14-17-22-29-37-45(54)58-43-33-26-19-25-32-41-53(42-34-39-52-48-47(51-4)49(56)50(48)57)40-31-24-18-23-30-38-46(55)59-44(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h44,51-52H,5-43H2,1-4H3
• InChIKey: WCPRSECDJOBBDQ-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.31
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate?

The IUPAC name of 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate (CID 135329693) is 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate.

What is the SMILES notation for 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate?

The canonical SMILES for 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate is CCCCCCCCCC(=O)OCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1c(NC)c(=O)c1=O.

What is the InChIKey of 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate?

The InChIKey is WCPRSECDJOBBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H93N3O6/c1-5-8-11-14-17-22-29-37-45(54)58-43-33-26-19-25-32-41-53(42-34-39-52-48-47(51-4)49(56)50(48)57)40-31-24-18-23-30-38-46(55)59-44(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h44,51-52H,5-43H2,1-4H3.

What are the key properties of 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate?

7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate has a molecular weight of 832.31 g/mol, XLogP of 12.82, 45 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate is sourced from PubChem (CID 135329693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).