About (3Z)-7,8-dimethoxy-3-[[1-[(3-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide
(3Z)-7,8-dimethoxy-3-[[1-[(3-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide (PubChem CID 122193619) has the molecular formula C25H24BrNO5
and a molecular weight of 498.37 g/mol. Its IUPAC name is (3Z)-7,8-dimethoxy-3-[[1-[(3-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide.
Molecular Properties
| Compound Name | (3Z)-7,8-dimethoxy-3-[[1-[(3-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide |
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| PubChem CID | 122193619 |
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| Molecular Formula | C25H24BrNO5 |
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| Molecular Weight | 498.37 g/mol |
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| Exact Mass | 497.08 |
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| IUPAC Name | (3Z)-7,8-dimethoxy-3-[[1-[(3-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide |
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| SMILES | COc1cccc(C[n+]2ccc(/C=C3\OCc4c(ccc(OC)c4OC)C3=O)cc2)c1.[Br-] |
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| InChI | InChI=1S/C25H24NO5.BrH/c1-28-19-6-4-5-18(13-19)15-26-11-9-17(10-12-26)14-23-24(27)20-7-8-22(29-2)25(30-3)21(20)16-31-23;/h4-14H,15-16H2,1-3H3;1H/q+1;/p-1/b23-14-; |
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| InChIKey | ZKIUJYPVSCGWLM-BJMORVNCSA-M |
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| XLogP | 0.81 |
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| TPSA | 57.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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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 | 498.37 |
| LogP ≤ 5 | 0.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_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 (3Z)-7,8-dimethoxy-3-[[1-[(3-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide?
The IUPAC name of (3Z)-7,8-dimethoxy-3-[[1-[(3-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide (CID 122193619) is (3Z)-7,8-dimethoxy-3-[[1-[(3-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide.
What is the SMILES notation for (3Z)-7,8-dimethoxy-3-[[1-[(3-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide?
The canonical SMILES for (3Z)-7,8-dimethoxy-3-[[1-[(3-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide is COc1cccc(C[n+]2ccc(/C=C3\OCc4c(ccc(OC)c4OC)C3=O)cc2)c1.[Br-].
What is the InChIKey of (3Z)-7,8-dimethoxy-3-[[1-[(3-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide?
The InChIKey is ZKIUJYPVSCGWLM-BJMORVNCSA-M. The full InChI is InChI=1S/C25H24NO5.BrH/c1-28-19-6-4-5-18(13-19)15-26-11-9-17(10-12-26)14-23-24(27)20-7-8-22(29-2)25(30-3)21(20)16-31-23;/h4-14H,15-16H2,1-3H3;1H/q+1;/p-1/b23-14-;.
What are the key properties of (3Z)-7,8-dimethoxy-3-[[1-[(3-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide?
(3Z)-7,8-dimethoxy-3-[[1-[(3-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide has a molecular weight of 498.37 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7,8-dimethoxy-3-[[1-[(3-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide is sourced from PubChem (CID 122193619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).