About N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine;trihydrochloride
N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine;trihydrochloride (PubChem CID 13338449) has the molecular formula C32H44Cl4N4O2S
and a molecular weight of 690.61 g/mol. Its IUPAC name is N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine;trihydrochloride.
Molecular Properties
| Compound Name | N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine;trihydrochloride |
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| PubChem CID | 13338449 |
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| Molecular Formula | C32H44Cl4N4O2S |
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| Molecular Weight | 690.61 g/mol |
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| Exact Mass | 688.19 |
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| IUPAC Name | N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine;trihydrochloride |
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| SMILES | CC(C)NCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1.Cl.Cl.Cl |
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| InChI | InChI=1S/C32H41ClN4O2S.3ClH/c1-25(2)34-14-22-38-27-9-11-28(12-10-27)39-23-21-36-19-17-35(18-20-36)15-5-16-37-29-6-3-4-7-31(29)40-32-13-8-26(33)24-30(32)37;;;/h3-4,6-13,24-25,34H,5,14-23H2,1-2H3;3*1H |
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| InChIKey | GNXOTYCKKYDFSK-UHFFFAOYSA-N |
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| XLogP | 7.67 |
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| TPSA | 40.21 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 690.61 |
| LogP ≤ 5 | 7.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine;trihydrochloride?
The IUPAC name of N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine;trihydrochloride (CID 13338449) is N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine;trihydrochloride.
What is the SMILES notation for N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine;trihydrochloride?
The canonical SMILES for N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine;trihydrochloride is CC(C)NCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1.Cl.Cl.Cl.
What is the InChIKey of N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine;trihydrochloride?
The InChIKey is GNXOTYCKKYDFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN4O2S.3ClH/c1-25(2)34-14-22-38-27-9-11-28(12-10-27)39-23-21-36-19-17-35(18-20-36)15-5-16-37-29-6-3-4-7-31(29)40-32-13-8-26(33)24-30(32)37;;;/h3-4,6-13,24-25,34H,5,14-23H2,1-2H3;3*1H.
What are the key properties of N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine;trihydrochloride?
N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine;trihydrochloride has a molecular weight of 690.61 g/mol, XLogP of 7.67, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]ethyl]propan-2-amine;trihydrochloride is sourced from PubChem (CID 13338449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).