About N-[(10-methylphenothiazin-3-yl)methyl]-2-[2-[(10-methylphenothiazin-3-yl)methylamino]ethylsulfanyl]ethanamine;hydrochloride
N-[(10-methylphenothiazin-3-yl)methyl]-2-[2-[(10-methylphenothiazin-3-yl)methylamino]ethylsulfanyl]ethanamine;hydrochloride (PubChem CID 44537030) has the molecular formula C32H35ClN4S3
and a molecular weight of 607.31 g/mol. Its IUPAC name is N-[(10-methylphenothiazin-3-yl)methyl]-2-[2-[(10-methylphenothiazin-3-yl)methylamino]ethylsulfanyl]ethanamine;hydrochloride.
Molecular Properties
| Compound Name | N-[(10-methylphenothiazin-3-yl)methyl]-2-[2-[(10-methylphenothiazin-3-yl)methylamino]ethylsulfanyl]ethanamine;hydrochloride |
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| PubChem CID | 44537030 |
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| Molecular Formula | C32H35ClN4S3 |
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| Molecular Weight | 607.31 g/mol |
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| Exact Mass | 606.17 |
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| IUPAC Name | N-[(10-methylphenothiazin-3-yl)methyl]-2-[2-[(10-methylphenothiazin-3-yl)methylamino]ethylsulfanyl]ethanamine;hydrochloride |
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| SMILES | CN1c2ccccc2Sc2cc(CNCCSCCNCc3ccc4c(c3)Sc3ccccc3N4C)ccc21.Cl |
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| InChI | InChI=1S/C32H34N4S3.ClH/c1-35-25-7-3-5-9-29(25)38-31-19-23(11-13-27(31)35)21-33-15-17-37-18-16-34-22-24-12-14-28-32(20-24)39-30-10-6-4-8-26(30)36(28)2;/h3-14,19-20,33-34H,15-18,21-22H2,1-2H3;1H |
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| InChIKey | WEECQHMKTCIPQO-UHFFFAOYSA-N |
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| XLogP | 8.19 |
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| TPSA | 30.54 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 607.31 |
| LogP ≤ 5 | 8.19 |
| H-Bond Donors ≤ 5 | 2 |
| 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-[(10-methylphenothiazin-3-yl)methyl]-2-[2-[(10-methylphenothiazin-3-yl)methylamino]ethylsulfanyl]ethanamine;hydrochloride?
The IUPAC name of N-[(10-methylphenothiazin-3-yl)methyl]-2-[2-[(10-methylphenothiazin-3-yl)methylamino]ethylsulfanyl]ethanamine;hydrochloride (CID 44537030) is N-[(10-methylphenothiazin-3-yl)methyl]-2-[2-[(10-methylphenothiazin-3-yl)methylamino]ethylsulfanyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[(10-methylphenothiazin-3-yl)methyl]-2-[2-[(10-methylphenothiazin-3-yl)methylamino]ethylsulfanyl]ethanamine;hydrochloride?
The canonical SMILES for N-[(10-methylphenothiazin-3-yl)methyl]-2-[2-[(10-methylphenothiazin-3-yl)methylamino]ethylsulfanyl]ethanamine;hydrochloride is CN1c2ccccc2Sc2cc(CNCCSCCNCc3ccc4c(c3)Sc3ccccc3N4C)ccc21.Cl.
What is the InChIKey of N-[(10-methylphenothiazin-3-yl)methyl]-2-[2-[(10-methylphenothiazin-3-yl)methylamino]ethylsulfanyl]ethanamine;hydrochloride?
The InChIKey is WEECQHMKTCIPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4S3.ClH/c1-35-25-7-3-5-9-29(25)38-31-19-23(11-13-27(31)35)21-33-15-17-37-18-16-34-22-24-12-14-28-32(20-24)39-30-10-6-4-8-26(30)36(28)2;/h3-14,19-20,33-34H,15-18,21-22H2,1-2H3;1H.
What are the key properties of N-[(10-methylphenothiazin-3-yl)methyl]-2-[2-[(10-methylphenothiazin-3-yl)methylamino]ethylsulfanyl]ethanamine;hydrochloride?
N-[(10-methylphenothiazin-3-yl)methyl]-2-[2-[(10-methylphenothiazin-3-yl)methylamino]ethylsulfanyl]ethanamine;hydrochloride has a molecular weight of 607.31 g/mol, XLogP of 8.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(10-methylphenothiazin-3-yl)methyl]-2-[2-[(10-methylphenothiazin-3-yl)methylamino]ethylsulfanyl]ethanamine;hydrochloride is sourced from PubChem (CID 44537030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).