[2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate

C52H104N2O8 — CID 177227093

About [2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate

[2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate (PubChem CID 177227093) has the molecular formula C52H104N2O8 and a molecular weight of 885.41 g/mol. Its IUPAC name is [2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate.

Molecular Properties

• Compound Name: [2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate
• PubChem CID: 177227093
• Molecular Formula: C52H104N2O8
• Molecular Weight: 885.41 g/mol
• Exact Mass: 884.78
• IUPAC Name: [2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate
• SMILES: CCCCCCCCOC(CCCCC(=O)OCC(COC(=O)CCCCC(OCCCCCCCC)OCCCCCCCC)NCCCN(C)C)OCCCCCCCC
• InChI: InChI=1S/C52H104N2O8/c1-7-11-15-19-23-31-42-57-51(58-43-32-24-20-16-12-8-2)38-29-27-36-49(55)61-46-48(53-40-35-41-54(5)6)47-62-50(56)37-28-30-39-52(59-44-33-25-21-17-13-9-3)60-45-34-26-22-18-14-10-4/h48,51-53H,7-47H2,1-6H3
• InChIKey: ZVMWVPWGVUUUDL-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 104.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 51
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.41
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate?

The IUPAC name of [2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate (CID 177227093) is [2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate.

What is the SMILES notation for [2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate?

The canonical SMILES for [2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate is CCCCCCCCOC(CCCCC(=O)OCC(COC(=O)CCCCC(OCCCCCCCC)OCCCCCCCC)NCCCN(C)C)OCCCCCCCC.

What is the InChIKey of [2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate?

The InChIKey is ZVMWVPWGVUUUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H104N2O8/c1-7-11-15-19-23-31-42-57-51(58-43-32-24-20-16-12-8-2)38-29-27-36-49(55)61-46-48(53-40-35-41-54(5)6)47-62-50(56)37-28-30-39-52(59-44-33-25-21-17-13-9-3)60-45-34-26-22-18-14-10-4/h48,51-53H,7-47H2,1-6H3.

What are the key properties of [2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate?

[2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate has a molecular weight of 885.41 g/mol, XLogP of 13.26, 51 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate is sourced from PubChem (CID 177227093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).