About 3-[3-aminopropyl-[3-[3-hydroxypropyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]propyl]amino]propan-1-ol
3-[3-aminopropyl-[3-[3-hydroxypropyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]propyl]amino]propan-1-ol (PubChem CID 155396869) has the molecular formula C23H47N3O6
and a molecular weight of 461.64 g/mol. Its IUPAC name is 3-[3-aminopropyl-[3-[3-hydroxypropyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]propyl]amino]propan-1-ol.
Molecular Properties
| Compound Name | 3-[3-aminopropyl-[3-[3-hydroxypropyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]propyl]amino]propan-1-ol |
|---|
| PubChem CID | 155396869 |
|---|
| Molecular Formula | C23H47N3O6 |
|---|
| Molecular Weight | 461.64 g/mol |
|---|
| Exact Mass | 461.35 |
|---|
| IUPAC Name | 3-[3-aminopropyl-[3-[3-hydroxypropyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]propyl]amino]propan-1-ol |
|---|
| SMILES | C#CCOCCOCCOCCOCCN(CCCO)CCCN(CCCN)CCCO |
|---|
| InChI | InChI=1S/C23H47N3O6/c1-2-16-29-18-20-31-22-23-32-21-19-30-17-13-26(12-6-15-28)10-4-9-25(8-3-7-24)11-5-14-27/h1,27-28H,3-24H2 |
|---|
| InChIKey | JVGSBJYDSRGHKC-UHFFFAOYSA-N |
|---|
| XLogP | -0.21 |
|---|
| TPSA | 109.88 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 26 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 461.64 |
| LogP ≤ 5 | -0.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 3-[3-aminopropyl-[3-[3-hydroxypropyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]propyl]amino]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 3-[3-aminopropyl-[3-[3-hydroxypropyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]propyl]amino]propan-1-ol?
The IUPAC name of 3-[3-aminopropyl-[3-[3-hydroxypropyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]propyl]amino]propan-1-ol (CID 155396869) is 3-[3-aminopropyl-[3-[3-hydroxypropyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]propyl]amino]propan-1-ol.
What is the SMILES notation for 3-[3-aminopropyl-[3-[3-hydroxypropyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]propyl]amino]propan-1-ol?
The canonical SMILES for 3-[3-aminopropyl-[3-[3-hydroxypropyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]propyl]amino]propan-1-ol is C#CCOCCOCCOCCOCCN(CCCO)CCCN(CCCN)CCCO.
What is the InChIKey of 3-[3-aminopropyl-[3-[3-hydroxypropyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]propyl]amino]propan-1-ol?
The InChIKey is JVGSBJYDSRGHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N3O6/c1-2-16-29-18-20-31-22-23-32-21-19-30-17-13-26(12-6-15-28)10-4-9-25(8-3-7-24)11-5-14-27/h1,27-28H,3-24H2.
What are the key properties of 3-[3-aminopropyl-[3-[3-hydroxypropyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]propyl]amino]propan-1-ol?
3-[3-aminopropyl-[3-[3-hydroxypropyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]propyl]amino]propan-1-ol has a molecular weight of 461.64 g/mol, XLogP of -0.21, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-aminopropyl-[3-[3-hydroxypropyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]propyl]amino]propan-1-ol is sourced from PubChem (CID 155396869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).