About 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one
1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one (PubChem CID 143546417) has the molecular formula C26H31N5OS+2
and a molecular weight of 461.64 g/mol. Its IUPAC name is 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one.
Molecular Properties
| Compound Name | 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one |
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| PubChem CID | 143546417 |
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| Molecular Formula | C26H31N5OS+2 |
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| Molecular Weight | 461.64 g/mol |
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| Exact Mass | 461.22 |
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| IUPAC Name | 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one |
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| SMILES | C[n+]1ccc(/C=C/c2ccc(N3CCN(C(=O)CCSc4nccc[n+]4C)CC3)cc2)cc1 |
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| InChI | InChI=1S/C26H31N5OS/c1-28-15-10-23(11-16-28)5-4-22-6-8-24(9-7-22)30-17-19-31(20-18-30)25(32)12-21-33-26-27-13-3-14-29(26)2/h3-11,13-16H,12,17-21H2,1-2H3/q+2 |
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| InChIKey | FHCKUTKLNMCNND-UHFFFAOYSA-N |
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| XLogP | 2.73 |
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| TPSA | 44.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 461.64 |
| LogP ≤ 5 | 2.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one (CID 143546417) is 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one is C[n+]1ccc(/C=C/c2ccc(N3CCN(C(=O)CCSc4nccc[n+]4C)CC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one?
The InChIKey is FHCKUTKLNMCNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-28-15-10-23(11-16-28)5-4-22-6-8-24(9-7-22)30-17-19-31(20-18-30)25(32)12-21-33-26-27-13-3-14-29(26)2/h3-11,13-16H,12,17-21H2,1-2H3/q+2.
What are the key properties of 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one?
1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one has a molecular weight of 461.64 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 143546417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).