About 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium dibromide
2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium dibromide (PubChem CID 137365509) has the molecular formula C26H34Br2N2O2
and a molecular weight of 566.38 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium dibromide.
Molecular Properties
| Compound Name | 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium dibromide |
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| PubChem CID | 137365509 |
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| Molecular Formula | C26H34Br2N2O2 |
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| Molecular Weight | 566.38 g/mol |
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| Exact Mass | 564.10 |
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| IUPAC Name | 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium dibromide |
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| SMILES | COCC[N+]1=C(CCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1.[Br-].[Br-] |
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| InChI | InChI=1S/C26H34N2O2.2BrH/c1-29-19-17-27-15-13-21-7-3-5-9-23(21)25(27)11-12-26-24-10-6-4-8-22(24)14-16-28(26)18-20-30-2;;/h3-10H,11-20H2,1-2H3;2*1H/q+2;;/p-2 |
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| InChIKey | XWNUIGYJDMEDCP-UHFFFAOYSA-L |
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| XLogP | -2.82 |
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| TPSA | 24.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.38 |
| LogP ≤ 5 | -2.82 |
| 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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Frequently Asked Questions
What is the IUPAC name of 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium dibromide?
The IUPAC name of 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium dibromide (CID 137365509) is 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium dibromide.
What is the SMILES notation for 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium dibromide?
The canonical SMILES for 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium dibromide is COCC[N+]1=C(CCC2=[N+](CCOC)CCc3ccccc32)c2ccccc2CC1.[Br-].[Br-].
What is the InChIKey of 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium dibromide?
The InChIKey is XWNUIGYJDMEDCP-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H34N2O2.2BrH/c1-29-19-17-27-15-13-21-7-3-5-9-23(21)25(27)11-12-26-24-10-6-4-8-22(24)14-16-28(26)18-20-30-2;;/h3-10H,11-20H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium dibromide?
2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium dibromide has a molecular weight of 566.38 g/mol, XLogP of -2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethyl]-3,4-dihydroisoquinolin-2-ium dibromide is sourced from PubChem (CID 137365509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).