[1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate

C80H159N11O13 — CID 159733139

About [1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate

[1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate (PubChem CID 159733139) has the molecular formula C80H159N11O13 and a molecular weight of 1483.22 g/mol. Its IUPAC name is [1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate.

Molecular Properties

• Compound Name: [1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate
• PubChem CID: 159733139
• Molecular Formula: C80H159N11O13
• Molecular Weight: 1483.22 g/mol
• Exact Mass: 1482.21
• IUPAC Name: [1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OC(C(=O)CCCNCCNCCNCCNCCNC(=O)COCCOC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(=O)NCCNCCNCCNCCNCCN
• InChI: InChI=1S/C80H159N11O13/c1-6-10-14-18-22-26-30-34-38-44-72(94)101-76(70(92)43-42-49-82-51-53-84-55-57-86-59-61-88-63-65-90-71(93)69-100-68-67-99-5)77(102-73(95)45-39-35-31-27-23-19-15-11-7-2)78(103-74(96)46-40-36-32-28-24-20-16-12-8-3)79(104-75(97)47-41-37-33-29-25-21-17-13-9-4)80(98)91-66-64-89-62-60-87-58-56-85-54-52-83-50-48-81/h76-79,82-89H,6-69,81H2,1-5H3,(H,90,93)(H,91,98)
• InChIKey: NBMLBLLPXFQTFX-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 321.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 84
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1483.22
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate?

The IUPAC name of [1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate (CID 159733139) is [1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate.

What is the SMILES notation for [1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate?

The canonical SMILES for [1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate is CCCCCCCCCCCC(=O)OC(C(=O)CCCNCCNCCNCCNCCNC(=O)COCCOC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(=O)NCCNCCNCCNCCNCCN.

What is the InChIKey of [1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate?

The InChIKey is NBMLBLLPXFQTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H159N11O13/c1-6-10-14-18-22-26-30-34-38-44-72(94)101-76(70(92)43-42-49-82-51-53-84-55-57-86-59-61-88-63-65-90-71(93)69-100-68-67-99-5)77(102-73(95)45-39-35-31-27-23-19-15-11-7-2)78(103-74(96)46-40-36-32-28-24-20-16-12-8-3)79(104-75(97)47-41-37-33-29-25-21-17-13-9-4)80(98)91-66-64-89-62-60-87-58-56-85-54-52-83-50-48-81/h76-79,82-89H,6-69,81H2,1-5H3,(H,90,93)(H,91,98).

What are the key properties of [1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate?

[1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate has a molecular weight of 1483.22 g/mol, XLogP of 10.24, 84 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate is sourced from PubChem (CID 159733139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).