About 2-[1-[2-[1-[2-[3-(octadec-9-enylamino)propylamino]propoxy]propan-2-yloxy]propoxy]propan-2-yloxy]propan-1-ol
2-[1-[2-[1-[2-[3-(octadec-9-enylamino)propylamino]propoxy]propan-2-yloxy]propoxy]propan-2-yloxy]propan-1-ol (PubChem CID 156596275) has the molecular formula C36H74N2O5
and a molecular weight of 615.00 g/mol. Its IUPAC name is 2-[1-[2-[1-[2-[3-(octadec-9-enylamino)propylamino]propoxy]propan-2-yloxy]propoxy]propan-2-yloxy]propan-1-ol.
Molecular Properties
| Compound Name | 2-[1-[2-[1-[2-[3-(octadec-9-enylamino)propylamino]propoxy]propan-2-yloxy]propoxy]propan-2-yloxy]propan-1-ol |
|---|
| PubChem CID | 156596275 |
|---|
| Molecular Formula | C36H74N2O5 |
|---|
| Molecular Weight | 615.00 g/mol |
|---|
| Exact Mass | 614.56 |
|---|
| IUPAC Name | 2-[1-[2-[1-[2-[3-(octadec-9-enylamino)propylamino]propoxy]propan-2-yloxy]propoxy]propan-2-yloxy]propan-1-ol |
|---|
| SMILES | CCCCCCCCC=CCCCCCCCCNCCCNC(C)COCC(C)OC(C)COCC(C)OC(C)CO |
|---|
| InChI | InChI=1S/C36H74N2O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-37-25-23-26-38-32(2)28-40-29-35(5)43-36(6)31-41-30-34(4)42-33(3)27-39/h14-15,32-39H,7-13,16-31H2,1-6H3 |
|---|
| InChIKey | RBIMVEQOABFDNL-UHFFFAOYSA-N |
|---|
| XLogP | 7.59 |
|---|
| TPSA | 81.21 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 34 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 615.00 |
| LogP ≤ 5 | 7.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze 2-[1-[2-[1-[2-[3-(octadec-9-enylamino)propylamino]propoxy]propan-2-yloxy]propoxy]propan-2-yloxy]propan-1-ol with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[1-[2-[1-[2-[3-(octadec-9-enylamino)propylamino]propoxy]propan-2-yloxy]propoxy]propan-2-yloxy]propan-1-ol?
The IUPAC name of 2-[1-[2-[1-[2-[3-(octadec-9-enylamino)propylamino]propoxy]propan-2-yloxy]propoxy]propan-2-yloxy]propan-1-ol (CID 156596275) is 2-[1-[2-[1-[2-[3-(octadec-9-enylamino)propylamino]propoxy]propan-2-yloxy]propoxy]propan-2-yloxy]propan-1-ol.
What is the SMILES notation for 2-[1-[2-[1-[2-[3-(octadec-9-enylamino)propylamino]propoxy]propan-2-yloxy]propoxy]propan-2-yloxy]propan-1-ol?
The canonical SMILES for 2-[1-[2-[1-[2-[3-(octadec-9-enylamino)propylamino]propoxy]propan-2-yloxy]propoxy]propan-2-yloxy]propan-1-ol is CCCCCCCCC=CCCCCCCCCNCCCNC(C)COCC(C)OC(C)COCC(C)OC(C)CO.
What is the InChIKey of 2-[1-[2-[1-[2-[3-(octadec-9-enylamino)propylamino]propoxy]propan-2-yloxy]propoxy]propan-2-yloxy]propan-1-ol?
The InChIKey is RBIMVEQOABFDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74N2O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-37-25-23-26-38-32(2)28-40-29-35(5)43-36(6)31-41-30-34(4)42-33(3)27-39/h14-15,32-39H,7-13,16-31H2,1-6H3.
What are the key properties of 2-[1-[2-[1-[2-[3-(octadec-9-enylamino)propylamino]propoxy]propan-2-yloxy]propoxy]propan-2-yloxy]propan-1-ol?
2-[1-[2-[1-[2-[3-(octadec-9-enylamino)propylamino]propoxy]propan-2-yloxy]propoxy]propan-2-yloxy]propan-1-ol has a molecular weight of 615.00 g/mol, XLogP of 7.59, 34 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[1-[2-[3-(octadec-9-enylamino)propylamino]propoxy]propan-2-yloxy]propoxy]propan-2-yloxy]propan-1-ol is sourced from PubChem (CID 156596275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).