About 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium
1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium (PubChem CID 154937417) has the molecular formula C36H40Br2N2O3+2
and a molecular weight of 708.54 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium.
Molecular Properties
| Compound Name | 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium |
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| PubChem CID | 154937417 |
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| Molecular Formula | C36H40Br2N2O3+2 |
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| Molecular Weight | 708.54 g/mol |
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| Exact Mass | 706.14 |
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| IUPAC Name | 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium |
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| SMILES | C=CC1C[N+]2(Cc3cc(OC)ccc3Br)CCC1CC2Cc1cc[n+](Cc2cc(OC)ccc2Br)c2ccc(OC)cc12 |
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| InChI | InChI=1S/C36H40Br2N2O3/c1-5-24-22-40(23-28-19-31(42-3)7-10-35(28)38)15-13-25(24)16-29(40)17-26-12-14-39(36-11-8-32(43-4)20-33(26)36)21-27-18-30(41-2)6-9-34(27)37/h5-12,14,18-20,24-25,29H,1,13,15-17,21-23H2,2-4H3/q+2 |
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| InChIKey | ZIUWXFJGKOPBOA-UHFFFAOYSA-N |
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| XLogP | 7.88 |
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| TPSA | 31.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 708.54 |
| LogP ≤ 5 | 7.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Analyze 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium (CID 154937417) is 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium is C=CC1C[N+]2(Cc3cc(OC)ccc3Br)CCC1CC2Cc1cc[n+](Cc2cc(OC)ccc2Br)c2ccc(OC)cc12.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium?
The InChIKey is ZIUWXFJGKOPBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40Br2N2O3/c1-5-24-22-40(23-28-19-31(42-3)7-10-35(28)38)15-13-25(24)16-29(40)17-26-12-14-39(36-11-8-32(43-4)20-33(26)36)21-27-18-30(41-2)6-9-34(27)37/h5-12,14,18-20,24-25,29H,1,13,15-17,21-23H2,2-4H3/q+2.
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium?
1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium has a molecular weight of 708.54 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium is sourced from PubChem (CID 154937417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).