About 2-[2-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-yl]ethoxy]ethanol iodide
2-[2-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-yl]ethoxy]ethanol iodide (PubChem CID 138111268) has the molecular formula C25H34IN3O4S
and a molecular weight of 599.54 g/mol. Its IUPAC name is 2-[2-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-yl]ethoxy]ethanol iodide.
Molecular Properties
| Compound Name | 2-[2-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-yl]ethoxy]ethanol iodide |
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| PubChem CID | 138111268 |
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| Molecular Formula | C25H34IN3O4S |
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| Molecular Weight | 599.54 g/mol |
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| Exact Mass | 599.13 |
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| IUPAC Name | 2-[2-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-yl]ethoxy]ethanol iodide |
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| SMILES | OCCOCC[N+]1(CCOCCO)CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.[I-] |
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| InChI | InChI=1S/C25H34N3O4S.HI/c29-15-19-31-17-13-28(14-18-32-20-16-30)11-9-27(10-12-28)25-21-5-1-3-7-23(21)33-24-8-4-2-6-22(24)26-25;/h1-8,29-30H,9-20H2;1H/q+1;/p-1 |
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| InChIKey | OSGATVHVYFTJPV-UHFFFAOYSA-M |
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| XLogP | -0.62 |
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| TPSA | 74.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 599.54 |
| LogP ≤ 5 | -0.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-yl]ethoxy]ethanol iodide?
The IUPAC name of 2-[2-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-yl]ethoxy]ethanol iodide (CID 138111268) is 2-[2-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-yl]ethoxy]ethanol iodide.
What is the SMILES notation for 2-[2-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-yl]ethoxy]ethanol iodide?
The canonical SMILES for 2-[2-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-yl]ethoxy]ethanol iodide is OCCOCC[N+]1(CCOCCO)CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.[I-].
What is the InChIKey of 2-[2-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-yl]ethoxy]ethanol iodide?
The InChIKey is OSGATVHVYFTJPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H34N3O4S.HI/c29-15-19-31-17-13-28(14-18-32-20-16-30)11-9-27(10-12-28)25-21-5-1-3-7-23(21)33-24-8-4-2-6-22(24)26-25;/h1-8,29-30H,9-20H2;1H/q+1;/p-1.
What are the key properties of 2-[2-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-yl]ethoxy]ethanol iodide?
2-[2-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-yl]ethoxy]ethanol iodide has a molecular weight of 599.54 g/mol, XLogP of -0.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-yl]ethoxy]ethanol iodide is sourced from PubChem (CID 138111268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).