octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate

C49H91N3O6 — CID 170368569

About octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate

octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate (PubChem CID 170368569) has the molecular formula C49H91N3O6 and a molecular weight of 818.28 g/mol. Its IUPAC name is octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate.

Molecular Properties

• Compound Name: octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate
• PubChem CID: 170368569
• Molecular Formula: C49H91N3O6
• Molecular Weight: 818.28 g/mol
• Exact Mass: 817.69
• IUPAC Name: octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate
• SMILES: CCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCn1ccc(=O)n(C)c1=O
• InChI: InChI=1S/C49H91N3O6/c1-5-8-11-14-19-26-34-45(35-27-20-15-12-9-6-2)58-48(55)37-29-22-18-24-31-40-51(41-33-42-52-43-38-46(53)50(4)49(52)56)39-30-23-17-21-28-36-47(54)57-44-32-25-16-13-10-7-3/h38,43,45H,5-37,39-42,44H2,1-4H3
• InChIKey: OQNGEQBCAKWATI-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 99.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.28
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate?

The IUPAC name of octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate (CID 170368569) is octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate.

What is the SMILES notation for octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate?

The canonical SMILES for octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate is CCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCn1ccc(=O)n(C)c1=O.

What is the InChIKey of octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate?

The InChIKey is OQNGEQBCAKWATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H91N3O6/c1-5-8-11-14-19-26-34-45(35-27-20-15-12-9-6-2)58-48(55)37-29-22-18-24-31-40-51(41-33-42-52-43-38-46(53)50(4)49(52)56)39-30-23-17-21-28-36-47(54)57-44-32-25-16-13-10-7-3/h38,43,45H,5-37,39-42,44H2,1-4H3.

What are the key properties of octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate?

octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate has a molecular weight of 818.28 g/mol, XLogP of 12.24, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate is sourced from PubChem (CID 170368569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).