About [4-[4-[4-(dimethylamino)phenyl]-6-phenylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
[4-[4-[4-(dimethylamino)phenyl]-6-phenylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (PubChem CID 10789569) has the molecular formula C27H27ClN2S
and a molecular weight of 447.05 g/mol. Its IUPAC name is [4-[4-[4-(dimethylamino)phenyl]-6-phenylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.
Molecular Properties
| Compound Name | [4-[4-[4-(dimethylamino)phenyl]-6-phenylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride |
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| PubChem CID | 10789569 |
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| Molecular Formula | C27H27ClN2S |
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| Molecular Weight | 447.05 g/mol |
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| Exact Mass | 446.16 |
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| IUPAC Name | [4-[4-[4-(dimethylamino)phenyl]-6-phenylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride |
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| SMILES | CN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)SC(c3ccccc3)=C2)cc1.[Cl-] |
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| InChI | InChI=1S/C27H27N2S.ClH/c1-28(2)24-14-10-20(11-15-24)23-18-26(21-8-6-5-7-9-21)30-27(19-23)22-12-16-25(17-13-22)29(3)4;/h5-19H,1-4H3;1H/q+1;/p-1 |
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| InChIKey | ZRGDGPDRQMFDBX-UHFFFAOYSA-M |
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| XLogP | 3.02 |
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| TPSA | 6.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 31 |
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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 | 447.05 |
| LogP ≤ 5 | 3.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[4-(dimethylamino)phenyl]-6-phenylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The IUPAC name of [4-[4-[4-(dimethylamino)phenyl]-6-phenylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (CID 10789569) is [4-[4-[4-(dimethylamino)phenyl]-6-phenylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.
What is the SMILES notation for [4-[4-[4-(dimethylamino)phenyl]-6-phenylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The canonical SMILES for [4-[4-[4-(dimethylamino)phenyl]-6-phenylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride is CN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)SC(c3ccccc3)=C2)cc1.[Cl-].
What is the InChIKey of [4-[4-[4-(dimethylamino)phenyl]-6-phenylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The InChIKey is ZRGDGPDRQMFDBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27N2S.ClH/c1-28(2)24-14-10-20(11-15-24)23-18-26(21-8-6-5-7-9-21)30-27(19-23)22-12-16-25(17-13-22)29(3)4;/h5-19H,1-4H3;1H/q+1;/p-1.
What are the key properties of [4-[4-[4-(dimethylamino)phenyl]-6-phenylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
[4-[4-[4-(dimethylamino)phenyl]-6-phenylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride has a molecular weight of 447.05 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(dimethylamino)phenyl]-6-phenylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 10789569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).