About 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 89253840) has the molecular formula C36H34N4+4
and a molecular weight of 522.70 g/mol. Its IUPAC name is 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium.
Molecular Properties
| Compound Name | 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium |
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| PubChem CID | 89253840 |
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| Molecular Formula | C36H34N4+4 |
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| Molecular Weight | 522.70 g/mol |
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| Exact Mass | 522.28 |
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| IUPAC Name | 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium |
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| SMILES | c1cc[n+](Cc2ccc(C[n+]3ccc(-c4cc[n+](Cc5ccc(C[n+]6ccccc6)cc5)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C36H34N4/c1-3-19-37(20-4-1)27-31-7-11-33(12-8-31)29-39-23-15-35(16-24-39)36-17-25-40(26-18-36)30-34-13-9-32(10-14-34)28-38-21-5-2-6-22-38/h1-26H,27-30H2/q+4 |
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| InChIKey | RTZYWOONTGPZHK-UHFFFAOYSA-N |
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| XLogP | 4.70 |
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| TPSA | 15.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.70 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 89253840) is 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium is c1cc[n+](Cc2ccc(C[n+]3ccc(-c4cc[n+](Cc5ccc(C[n+]6ccccc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is RTZYWOONTGPZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4/c1-3-19-37(20-4-1)27-31-7-11-33(12-8-31)29-39-23-15-35(16-24-39)36-17-25-40(26-18-36)30-34-13-9-32(10-14-34)28-38-21-5-2-6-22-38/h1-26H,27-30H2/q+4.
What are the key properties of 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 522.70 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 89253840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).