About methyl 1-[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]-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)-4-phenylphenyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate (PubChem CID 142363412) has the molecular formula C49H42N3O2+3
and a molecular weight of 704.89 g/mol. Its IUPAC name is methyl 1-[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]-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)-4-phenylphenyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate |
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| PubChem CID | 142363412 |
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| Molecular Formula | C49H42N3O2+3 |
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| Molecular Weight | 704.89 g/mol |
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| Exact Mass | 704.33 |
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| IUPAC Name | methyl 1-[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]-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+]1-c1c(-c2cccc[n+]2C)cc(-c2ccccc2)cc1-c1c2ccccc2cc[n+]1C |
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| InChI | InChI=1S/C49H42N3O2/c1-33-22-24-36(25-23-33)39-31-45(40-19-11-9-15-34(40)2)52(46(32-39)49(53)54-5)48-42(44-21-13-14-27-50(44)3)29-38(35-16-7-6-8-17-35)30-43(48)47-41-20-12-10-18-37(41)26-28-51(47)4/h6-32H,1-5H3/q+3 |
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| InChIKey | AAZSIFUPLSMVRA-UHFFFAOYSA-N |
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| XLogP | 9.50 |
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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 | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 704.89 |
| LogP ≤ 5 | 9.50 |
| 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)-4-phenylphenyl]-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)-4-phenylphenyl]-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)-4-phenylphenyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate (CID 142363412) is methyl 1-[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]-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)-4-phenylphenyl]-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)-4-phenylphenyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate is COC(=O)c1cc(-c2ccc(C)cc2)cc(-c2ccccc2C)[n+]1-c1c(-c2cccc[n+]2C)cc(-c2ccccc2)cc1-c1c2ccccc2cc[n+]1C.
What is the InChIKey of methyl 1-[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate?
The InChIKey is AAZSIFUPLSMVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N3O2/c1-33-22-24-36(25-23-33)39-31-45(40-19-11-9-15-34(40)2)52(46(32-39)49(53)54-5)48-42(44-21-13-14-27-50(44)3)29-38(35-16-7-6-8-17-35)30-43(48)47-41-20-12-10-18-37(41)26-28-51(47)4/h6-32H,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)-4-phenylphenyl]-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)-4-phenylphenyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate has a molecular weight of 704.89 g/mol, XLogP of 9.50, 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)-4-phenylphenyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 142363412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).