About [4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]methyl octanoate
[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]methyl octanoate (PubChem CID 89435661) has the molecular formula C34H44N3O4S+
and a molecular weight of 590.81 g/mol. Its IUPAC name is [4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]methyl octanoate.
Molecular Properties
| Compound Name | [4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]methyl octanoate |
|---|
| PubChem CID | 89435661 |
|---|
| Molecular Formula | C34H44N3O4S+ |
|---|
| Molecular Weight | 590.81 g/mol |
|---|
| Exact Mass | 590.30 |
|---|
| IUPAC Name | [4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]methyl octanoate |
|---|
| SMILES | CCCCCCCC(=O)OC[N+]1(CCCCOc2ccc3ccc(=O)[nH]c3c2)CCN(c2cccc3sccc23)CC1 |
|---|
| InChI | InChI=1S/C34H43N3O4S/c1-2-3-4-5-6-12-34(39)41-26-37(21-18-36(19-22-37)31-10-9-11-32-29(31)17-24-42-32)20-7-8-23-40-28-15-13-27-14-16-33(38)35-30(27)25-28/h9-11,13-17,24-25H,2-8,12,18-23,26H2,1H3/p+1 |
|---|
| InChIKey | SUXAQGQBXCUVJY-UHFFFAOYSA-O |
|---|
| XLogP | 7.10 |
|---|
| TPSA | 71.63 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 15 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 590.81 |
| LogP ≤ 5 | 7.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
|---|
Analyze [4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]methyl octanoate 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 [4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]methyl octanoate?
The IUPAC name of [4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]methyl octanoate (CID 89435661) is [4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]methyl octanoate.
What is the SMILES notation for [4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]methyl octanoate?
The canonical SMILES for [4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]methyl octanoate is CCCCCCCC(=O)OC[N+]1(CCCCOc2ccc3ccc(=O)[nH]c3c2)CCN(c2cccc3sccc23)CC1.
What is the InChIKey of [4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]methyl octanoate?
The InChIKey is SUXAQGQBXCUVJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H43N3O4S/c1-2-3-4-5-6-12-34(39)41-26-37(21-18-36(19-22-37)31-10-9-11-32-29(31)17-24-42-32)20-7-8-23-40-28-15-13-27-14-16-33(38)35-30(27)25-28/h9-11,13-17,24-25H,2-8,12,18-23,26H2,1H3/p+1.
What are the key properties of [4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]methyl octanoate?
[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]methyl octanoate has a molecular weight of 590.81 g/mol, XLogP of 7.10, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]methyl octanoate is sourced from PubChem (CID 89435661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).