About 3-[4-(2-methoxyethyl)piperazin-1-ium-1-ylidene]-7-[4-(2-methoxyethyl)piperazin-1-yl]-1,9-dimethylphenothiazine iodide
3-[4-(2-methoxyethyl)piperazin-1-ium-1-ylidene]-7-[4-(2-methoxyethyl)piperazin-1-yl]-1,9-dimethylphenothiazine iodide (PubChem CID 87411101) has the molecular formula C28H40IN5O2S
and a molecular weight of 637.63 g/mol. Its IUPAC name is 3-[4-(2-methoxyethyl)piperazin-1-ium-1-ylidene]-7-[4-(2-methoxyethyl)piperazin-1-yl]-1,9-dimethylphenothiazine iodide.
Molecular Properties
| Compound Name | 3-[4-(2-methoxyethyl)piperazin-1-ium-1-ylidene]-7-[4-(2-methoxyethyl)piperazin-1-yl]-1,9-dimethylphenothiazine iodide |
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| PubChem CID | 87411101 |
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| Molecular Formula | C28H40IN5O2S |
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| Molecular Weight | 637.63 g/mol |
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| Exact Mass | 637.19 |
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| IUPAC Name | 3-[4-(2-methoxyethyl)piperazin-1-ium-1-ylidene]-7-[4-(2-methoxyethyl)piperazin-1-yl]-1,9-dimethylphenothiazine iodide |
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| SMILES | COCCN1CCN(c2cc(C)c3nc4c(C)cc(=[N+]5CCN(CCOC)CC5)cc-4sc3c2)CC1.[I-] |
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| InChI | InChI=1S/C28H40N5O2S.HI/c1-21-17-23(32-9-5-30(6-10-32)13-15-34-3)19-25-27(21)29-28-22(2)18-24(20-26(28)36-25)33-11-7-31(8-12-33)14-16-35-4;/h17-20H,5-16H2,1-4H3;1H/q+1;/p-1 |
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| InChIKey | CJZRAEHHYOCJLP-UHFFFAOYSA-M |
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| XLogP | -0.48 |
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| TPSA | 44.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 637.63 |
| LogP ≤ 5 | -0.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-(2-methoxyethyl)piperazin-1-ium-1-ylidene]-7-[4-(2-methoxyethyl)piperazin-1-yl]-1,9-dimethylphenothiazine iodide?
The IUPAC name of 3-[4-(2-methoxyethyl)piperazin-1-ium-1-ylidene]-7-[4-(2-methoxyethyl)piperazin-1-yl]-1,9-dimethylphenothiazine iodide (CID 87411101) is 3-[4-(2-methoxyethyl)piperazin-1-ium-1-ylidene]-7-[4-(2-methoxyethyl)piperazin-1-yl]-1,9-dimethylphenothiazine iodide.
What is the SMILES notation for 3-[4-(2-methoxyethyl)piperazin-1-ium-1-ylidene]-7-[4-(2-methoxyethyl)piperazin-1-yl]-1,9-dimethylphenothiazine iodide?
The canonical SMILES for 3-[4-(2-methoxyethyl)piperazin-1-ium-1-ylidene]-7-[4-(2-methoxyethyl)piperazin-1-yl]-1,9-dimethylphenothiazine iodide is COCCN1CCN(c2cc(C)c3nc4c(C)cc(=[N+]5CCN(CCOC)CC5)cc-4sc3c2)CC1.[I-].
What is the InChIKey of 3-[4-(2-methoxyethyl)piperazin-1-ium-1-ylidene]-7-[4-(2-methoxyethyl)piperazin-1-yl]-1,9-dimethylphenothiazine iodide?
The InChIKey is CJZRAEHHYOCJLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H40N5O2S.HI/c1-21-17-23(32-9-5-30(6-10-32)13-15-34-3)19-25-27(21)29-28-22(2)18-24(20-26(28)36-25)33-11-7-31(8-12-33)14-16-35-4;/h17-20H,5-16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-[4-(2-methoxyethyl)piperazin-1-ium-1-ylidene]-7-[4-(2-methoxyethyl)piperazin-1-yl]-1,9-dimethylphenothiazine iodide?
3-[4-(2-methoxyethyl)piperazin-1-ium-1-ylidene]-7-[4-(2-methoxyethyl)piperazin-1-yl]-1,9-dimethylphenothiazine iodide has a molecular weight of 637.63 g/mol, XLogP of -0.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethyl)piperazin-1-ium-1-ylidene]-7-[4-(2-methoxyethyl)piperazin-1-yl]-1,9-dimethylphenothiazine iodide is sourced from PubChem (CID 87411101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).