About 9-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethoxymethyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole
9-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethoxymethyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole (PubChem CID 58252911) has the molecular formula C41H51N4O3+3
and a molecular weight of 647.88 g/mol. Its IUPAC name is 9-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethoxymethyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole.
Molecular Properties
| Compound Name | 9-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethoxymethyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole |
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| PubChem CID | 58252911 |
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| Molecular Formula | C41H51N4O3+3 |
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| Molecular Weight | 647.88 g/mol |
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| Exact Mass | 647.39 |
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| IUPAC Name | 9-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethoxymethyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole |
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| SMILES | C[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3COCCOCCOCC[N+]2(C)CCCCC2)cc1 |
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| InChI | InChI=1S/C41H51N4O3/c1-42-19-15-34(16-20-42)7-9-36-11-13-40-38(31-36)39-32-37(10-8-35-17-21-43(2)22-18-35)12-14-41(39)44(40)33-48-30-29-47-28-27-46-26-25-45(3)23-5-4-6-24-45/h7-22,31-32H,4-6,23-30,33H2,1-3H3/q+3 |
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| InChIKey | WSVZMMVNPFQKMQ-UHFFFAOYSA-N |
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| XLogP | 6.42 |
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| TPSA | 40.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 647.88 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethoxymethyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole?
The IUPAC name of 9-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethoxymethyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole (CID 58252911) is 9-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethoxymethyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole.
What is the SMILES notation for 9-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethoxymethyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole?
The canonical SMILES for 9-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethoxymethyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole is C[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3COCCOCCOCC[N+]2(C)CCCCC2)cc1.
What is the InChIKey of 9-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethoxymethyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole?
The InChIKey is WSVZMMVNPFQKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N4O3/c1-42-19-15-34(16-20-42)7-9-36-11-13-40-38(31-36)39-32-37(10-8-35-17-21-43(2)22-18-35)12-14-41(39)44(40)33-48-30-29-47-28-27-46-26-25-45(3)23-5-4-6-24-45/h7-22,31-32H,4-6,23-30,33H2,1-3H3/q+3.
What are the key properties of 9-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethoxymethyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole?
9-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethoxymethyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole has a molecular weight of 647.88 g/mol, XLogP of 6.42, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethoxymethyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole is sourced from PubChem (CID 58252911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).