[(2E,8Z)-10-[3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]-6-ethenyldeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propylamino]propanoate

C36H66N4O10 — CID 90395863

About [(2E,8Z)-10-[3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]-6-ethenyldeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propylamino]propanoate

[(2E,8Z)-10-[3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]-6-ethenyldeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propylamino]propanoate (PubChem CID 90395863) has the molecular formula C36H66N4O10 and a molecular weight of 714.94 g/mol. Its IUPAC name is [(2E,8Z)-10-[3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]-6-ethenyldeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propylamino]propanoate.

Molecular Properties

• Compound Name: [(2E,8Z)-10-[3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]-6-ethenyldeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propylamino]propanoate
• PubChem CID: 90395863
• Molecular Formula: C36H66N4O10
• Molecular Weight: 714.94 g/mol
• Exact Mass: 714.48
• IUPAC Name: [(2E,8Z)-10-[3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]-6-ethenyldeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propylamino]propanoate
• SMILES: C=CC(C/C=C\COC(=O)CCN(CCCN(CCO)CCO)CCC(=O)OC)CC/C=C/COC(=O)CCNCCCN(CCO)CCO
• InChI: InChI=1S/C36H66N4O10/c1-3-33(11-5-4-7-31-49-35(46)13-17-37-16-9-18-39(23-27-41)24-28-42)12-6-8-32-50-36(47)15-22-38(21-14-34(45)48-2)19-10-20-40(25-29-43)26-30-44/h3-4,6-8,33,37,41-44H,1,5,9-32H2,2H3/b7-4+,8-6-
• InChIKey: LNRMUCUQGLBJAL-MTCKZIEXSA-N
• XLogP: 0.75
• TPSA: 181.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.94
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2E,8Z)-10-[3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]-6-ethenyldeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propylamino]propanoate?

The IUPAC name of [(2E,8Z)-10-[3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]-6-ethenyldeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propylamino]propanoate (CID 90395863) is [(2E,8Z)-10-[3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]-6-ethenyldeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propylamino]propanoate.

What is the SMILES notation for [(2E,8Z)-10-[3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]-6-ethenyldeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propylamino]propanoate?

The canonical SMILES for [(2E,8Z)-10-[3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]-6-ethenyldeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propylamino]propanoate is C=CC(C/C=C\COC(=O)CCN(CCCN(CCO)CCO)CCC(=O)OC)CC/C=C/COC(=O)CCNCCCN(CCO)CCO.

What is the InChIKey of [(2E,8Z)-10-[3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]-6-ethenyldeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propylamino]propanoate?

The InChIKey is LNRMUCUQGLBJAL-MTCKZIEXSA-N. The full InChI is InChI=1S/C36H66N4O10/c1-3-33(11-5-4-7-31-49-35(46)13-17-37-16-9-18-39(23-27-41)24-28-42)12-6-8-32-50-36(47)15-22-38(21-14-34(45)48-2)19-10-20-40(25-29-43)26-30-44/h3-4,6-8,33,37,41-44H,1,5,9-32H2,2H3/b7-4+,8-6-.

What are the key properties of [(2E,8Z)-10-[3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]-6-ethenyldeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propylamino]propanoate?

[(2E,8Z)-10-[3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]-6-ethenyldeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propylamino]propanoate has a molecular weight of 714.94 g/mol, XLogP of 0.75, 35 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,8Z)-10-[3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]-6-ethenyldeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propylamino]propanoate is sourced from PubChem (CID 90395863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).