About 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine
2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine (PubChem CID 130177421) has the molecular formula C38H60ClN3O8S
and a molecular weight of 754.43 g/mol. Its IUPAC name is 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine.
Molecular Properties
| Compound Name | 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine |
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| PubChem CID | 130177421 |
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| Molecular Formula | C38H60ClN3O8S |
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| Molecular Weight | 754.43 g/mol |
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| Exact Mass | 753.38 |
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| IUPAC Name | 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine |
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| SMILES | CCC(COCC(COCC(COCCOCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1)OC)OC)OC |
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| InChI | InChI=1S/C38H60ClN3O8S/c1-5-32(43-2)26-49-29-34(45-4)30-50-28-33(44-3)27-48-24-23-47-22-21-46-20-19-41-17-15-40(16-18-41)13-8-14-42-35-9-6-7-10-37(35)51-38-12-11-31(39)25-36(38)42/h6-7,9-12,25,32-34H,5,8,13-24,26-30H2,1-4H3 |
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| InChIKey | AALKHRDTZSZHIY-UHFFFAOYSA-N |
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| XLogP | 5.49 |
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| TPSA | 83.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 754.43 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine?
The IUPAC name of 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine (CID 130177421) is 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine.
What is the SMILES notation for 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine?
The canonical SMILES for 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine is CCC(COCC(COCC(COCCOCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1)OC)OC)OC.
What is the InChIKey of 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine?
The InChIKey is AALKHRDTZSZHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60ClN3O8S/c1-5-32(43-2)26-49-29-34(45-4)30-50-28-33(44-3)27-48-24-23-47-22-21-46-20-19-41-17-15-40(16-18-41)13-8-14-42-35-9-6-7-10-37(35)51-38-12-11-31(39)25-36(38)42/h6-7,9-12,25,32-34H,5,8,13-24,26-30H2,1-4H3.
What are the key properties of 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine?
2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine has a molecular weight of 754.43 g/mol, XLogP of 5.49, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine is sourced from PubChem (CID 130177421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).