About 2-[2-acetamidoethyl-[2-(propanoylamino)ethyl]amino]ethyl-[3-[2-aminoethyl(methyl)amino]propyl]-[2-(2-methoxyethoxy)ethyl]-[2-(methylamino)ethyl]azanium
2-[2-acetamidoethyl-[2-(propanoylamino)ethyl]amino]ethyl-[3-[2-aminoethyl(methyl)amino]propyl]-[2-(2-methoxyethoxy)ethyl]-[2-(methylamino)ethyl]azanium (PubChem CID 59817331) has the molecular formula C25H56N7O4+
and a molecular weight of 518.77 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[2-(propanoylamino)ethyl]amino]ethyl-[3-[2-aminoethyl(methyl)amino]propyl]-[2-(2-methoxyethoxy)ethyl]-[2-(methylamino)ethyl]azanium.
Molecular Properties
| Compound Name | 2-[2-acetamidoethyl-[2-(propanoylamino)ethyl]amino]ethyl-[3-[2-aminoethyl(methyl)amino]propyl]-[2-(2-methoxyethoxy)ethyl]-[2-(methylamino)ethyl]azanium |
|---|
| PubChem CID | 59817331 |
|---|
| Molecular Formula | C25H56N7O4+ |
|---|
| Molecular Weight | 518.77 g/mol |
|---|
| Exact Mass | 518.44 |
|---|
| IUPAC Name | 2-[2-acetamidoethyl-[2-(propanoylamino)ethyl]amino]ethyl-[3-[2-aminoethyl(methyl)amino]propyl]-[2-(2-methoxyethoxy)ethyl]-[2-(methylamino)ethyl]azanium |
|---|
| SMILES | CCC(=O)NCCN(CCNC(C)=O)CC[N+](CCCN(C)CCN)(CCNC)CCOCCOC |
|---|
| InChI | InChI=1S/C25H55N7O4/c1-6-25(34)29-10-15-31(14-9-28-24(2)33)16-19-32(18-11-27-3,20-21-36-23-22-35-5)17-7-12-30(4)13-8-26/h27H,6-23,26H2,1-5H3,(H-,28,29,33,34)/p+1 |
|---|
| InChIKey | AOUVMRBIUBMJMX-UHFFFAOYSA-O |
|---|
| XLogP | -1.07 |
|---|
| TPSA | 121.19 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 25 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 518.77 |
| LogP ≤ 5 | -1.07 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
|---|
Analyze 2-[2-acetamidoethyl-[2-(propanoylamino)ethyl]amino]ethyl-[3-[2-aminoethyl(methyl)amino]propyl]-[2-(2-methoxyethoxy)ethyl]-[2-(methylamino)ethyl]azanium 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-[2-acetamidoethyl-[2-(propanoylamino)ethyl]amino]ethyl-[3-[2-aminoethyl(methyl)amino]propyl]-[2-(2-methoxyethoxy)ethyl]-[2-(methylamino)ethyl]azanium?
The IUPAC name of 2-[2-acetamidoethyl-[2-(propanoylamino)ethyl]amino]ethyl-[3-[2-aminoethyl(methyl)amino]propyl]-[2-(2-methoxyethoxy)ethyl]-[2-(methylamino)ethyl]azanium (CID 59817331) is 2-[2-acetamidoethyl-[2-(propanoylamino)ethyl]amino]ethyl-[3-[2-aminoethyl(methyl)amino]propyl]-[2-(2-methoxyethoxy)ethyl]-[2-(methylamino)ethyl]azanium.
What is the SMILES notation for 2-[2-acetamidoethyl-[2-(propanoylamino)ethyl]amino]ethyl-[3-[2-aminoethyl(methyl)amino]propyl]-[2-(2-methoxyethoxy)ethyl]-[2-(methylamino)ethyl]azanium?
The canonical SMILES for 2-[2-acetamidoethyl-[2-(propanoylamino)ethyl]amino]ethyl-[3-[2-aminoethyl(methyl)amino]propyl]-[2-(2-methoxyethoxy)ethyl]-[2-(methylamino)ethyl]azanium is CCC(=O)NCCN(CCNC(C)=O)CC[N+](CCCN(C)CCN)(CCNC)CCOCCOC.
What is the InChIKey of 2-[2-acetamidoethyl-[2-(propanoylamino)ethyl]amino]ethyl-[3-[2-aminoethyl(methyl)amino]propyl]-[2-(2-methoxyethoxy)ethyl]-[2-(methylamino)ethyl]azanium?
The InChIKey is AOUVMRBIUBMJMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H55N7O4/c1-6-25(34)29-10-15-31(14-9-28-24(2)33)16-19-32(18-11-27-3,20-21-36-23-22-35-5)17-7-12-30(4)13-8-26/h27H,6-23,26H2,1-5H3,(H-,28,29,33,34)/p+1.
What are the key properties of 2-[2-acetamidoethyl-[2-(propanoylamino)ethyl]amino]ethyl-[3-[2-aminoethyl(methyl)amino]propyl]-[2-(2-methoxyethoxy)ethyl]-[2-(methylamino)ethyl]azanium?
2-[2-acetamidoethyl-[2-(propanoylamino)ethyl]amino]ethyl-[3-[2-aminoethyl(methyl)amino]propyl]-[2-(2-methoxyethoxy)ethyl]-[2-(methylamino)ethyl]azanium has a molecular weight of 518.77 g/mol, XLogP of -1.07, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[2-(propanoylamino)ethyl]amino]ethyl-[3-[2-aminoethyl(methyl)amino]propyl]-[2-(2-methoxyethoxy)ethyl]-[2-(methylamino)ethyl]azanium is sourced from PubChem (CID 59817331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).