nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate

C52H98N4O6 — CID 167389145

About nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate

nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 167389145) has the molecular formula C52H98N4O6 and a molecular weight of 875.38 g/mol. Its IUPAC name is nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

• Compound Name: nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
• PubChem CID: 167389145
• Molecular Formula: C52H98N4O6
• Molecular Weight: 875.38 g/mol
• Exact Mass: 874.75
• IUPAC Name: nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
• SMILES: CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC)CCCNc1c(NCCN(C)C)c(=O)c1=O
• InChI: InChI=1S/C52H98N4O6/c1-6-9-12-15-17-26-33-45-61-47(57)37-29-22-18-24-31-41-56(43-34-39-53-49-50(52(60)51(49)59)54-40-44-55(4)5)42-32-25-19-23-30-38-48(58)62-46(35-27-20-14-11-8-3)36-28-21-16-13-10-7-2/h46,53-54H,6-45H2,1-5H3
• InChIKey: KBKLHKXYKWKGCT-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.38
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate?

The IUPAC name of nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate (CID 167389145) is nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate.

What is the SMILES notation for nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate?

The canonical SMILES for nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC)CCCNc1c(NCCN(C)C)c(=O)c1=O.

What is the InChIKey of nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate?

The InChIKey is KBKLHKXYKWKGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H98N4O6/c1-6-9-12-15-17-26-33-45-61-47(57)37-29-22-18-24-31-41-56(43-34-39-53-49-50(52(60)51(49)59)54-40-44-55(4)5)42-32-25-19-23-30-38-48(58)62-46(35-27-20-14-11-8-3)36-28-21-16-13-10-7-2/h46,53-54H,6-45H2,1-5H3.

What are the key properties of nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate?

nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 875.38 g/mol, XLogP of 12.36, 47 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 167389145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).