About dimethyl-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]silane
dimethyl-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]silane (PubChem CID 123314016) has the molecular formula C34H34N2OSSi+2
and a molecular weight of 546.81 g/mol. Its IUPAC name is dimethyl-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]silane.
Molecular Properties
| Compound Name | dimethyl-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]silane |
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| PubChem CID | 123314016 |
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| Molecular Formula | C34H34N2OSSi+2 |
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| Molecular Weight | 546.81 g/mol |
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| Exact Mass | 546.22 |
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| IUPAC Name | dimethyl-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]silane |
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| SMILES | Cc1ccccc1Oc1cccc([Si](C)(C)c2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C |
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| InChI | InChI=1S/C34H34N2OSSi/c1-23-13-7-9-16-28(23)37-30-18-12-20-32(36(30)4)39(5,6)31-19-11-15-27(35(31)3)33-24(2)21-22-26-25-14-8-10-17-29(25)38-34(26)33/h7-22H,1-6H3/q+2 |
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| InChIKey | ZXCHJTFKHIGULF-UHFFFAOYSA-N |
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| XLogP | 6.60 |
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| TPSA | 16.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.81 |
| LogP ≤ 5 | 6.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dimethyl-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]silane?
The IUPAC name of dimethyl-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]silane (CID 123314016) is dimethyl-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]silane.
What is the SMILES notation for dimethyl-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]silane?
The canonical SMILES for dimethyl-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]silane is Cc1ccccc1Oc1cccc([Si](C)(C)c2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C.
What is the InChIKey of dimethyl-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]silane?
The InChIKey is ZXCHJTFKHIGULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2OSSi/c1-23-13-7-9-16-28(23)37-30-18-12-20-32(36(30)4)39(5,6)31-19-11-15-27(35(31)3)33-24(2)21-22-26-25-14-8-10-17-29(25)38-34(26)33/h7-22H,1-6H3/q+2.
What are the key properties of dimethyl-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]silane?
dimethyl-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]silane has a molecular weight of 546.81 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]silane is sourced from PubChem (CID 123314016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).