About 2-(2-methoxyethyl)-1-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium
2-(2-methoxyethyl)-1-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium (PubChem CID 129295165) has the molecular formula C28H38N2O3+2
and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium.
Molecular Properties
| Compound Name | 2-(2-methoxyethyl)-1-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium |
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| PubChem CID | 129295165 |
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| Molecular Formula | C28H38N2O3+2 |
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| Molecular Weight | 450.62 g/mol |
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| Exact Mass | 450.29 |
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| IUPAC Name | 2-(2-methoxyethyl)-1-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium |
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| SMILES | COCC[N+]1=C(CCOCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1 |
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| InChI | InChI=1S/C28H38N2O3/c1-31-21-17-29-15-11-23-7-3-5-9-25(23)27(29)13-19-33-20-14-28-26-10-6-4-8-24(26)12-16-30(28)18-22-32-2/h3-10H,11-22H2,1-2H3/q+2 |
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| InChIKey | FVVVUVVVWOGBAG-UHFFFAOYSA-N |
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| XLogP | 3.19 |
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| TPSA | 33.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 450.62 |
| LogP ≤ 5 | 3.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(2-methoxyethyl)-1-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-(2-methoxyethyl)-1-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium (CID 129295165) is 2-(2-methoxyethyl)-1-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-(2-methoxyethyl)-1-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-(2-methoxyethyl)-1-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium is COCC[N+]1=C(CCOCCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1.
What is the InChIKey of 2-(2-methoxyethyl)-1-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium?
The InChIKey is FVVVUVVVWOGBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-31-21-17-29-15-11-23-7-3-5-9-25(23)27(29)13-19-33-20-14-28-26-10-6-4-8-24(26)12-16-30(28)18-22-32-2/h3-10H,11-22H2,1-2H3/q+2.
What are the key properties of 2-(2-methoxyethyl)-1-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium?
2-(2-methoxyethyl)-1-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium has a molecular weight of 450.62 g/mol, XLogP of 3.19, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 129295165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).