About methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate
methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate (PubChem CID 91572840) has the molecular formula C44H40N3O2+3
and a molecular weight of 642.82 g/mol. Its IUPAC name is methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate.
Molecular Properties
| Compound Name | methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate |
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| PubChem CID | 91572840 |
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| Molecular Formula | C44H40N3O2+3 |
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| Molecular Weight | 642.82 g/mol |
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| Exact Mass | 642.31 |
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| IUPAC Name | methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate |
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| SMILES | COC(=O)c1cc(-c2ccc(C)cc2)cc(-c2ccccc2C)[n+]1Cc1c(-c2cccc[n+]2C)cccc1-c1c2ccccc2cc[n+]1C |
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| InChI | InChI=1S/C44H40N3O2/c1-30-20-22-32(23-21-30)34-27-41(35-15-8-6-13-31(35)2)47(42(28-34)44(48)49-5)29-39-37(40-19-10-11-25-45(40)3)17-12-18-38(39)43-36-16-9-7-14-33(36)24-26-46(43)4/h6-28H,29H2,1-5H3/q+3 |
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| InChIKey | LAMSACDONKICCM-UHFFFAOYSA-N |
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| XLogP | 7.90 |
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| TPSA | 37.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 642.82 |
| LogP ≤ 5 | 7.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate (CID 91572840) is methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate is COC(=O)c1cc(-c2ccc(C)cc2)cc(-c2ccccc2C)[n+]1Cc1c(-c2cccc[n+]2C)cccc1-c1c2ccccc2cc[n+]1C.
What is the InChIKey of methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate?
The InChIKey is LAMSACDONKICCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N3O2/c1-30-20-22-32(23-21-30)34-27-41(35-15-8-6-13-31(35)2)47(42(28-34)44(48)49-5)29-39-37(40-19-10-11-25-45(40)3)17-12-18-38(39)43-36-16-9-7-14-33(36)24-26-46(43)4/h6-28H,29H2,1-5H3/q+3.
What are the key properties of methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate?
methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate has a molecular weight of 642.82 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 91572840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).