About 2-methoxyethyl-[2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium
2-methoxyethyl-[2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium (PubChem CID 145339248) has the molecular formula C29H42N2O3+2
and a molecular weight of 466.67 g/mol. Its IUPAC name is 2-methoxyethyl-[2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium.
Molecular Properties
| Compound Name | 2-methoxyethyl-[2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium |
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| PubChem CID | 145339248 |
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| Molecular Formula | C29H42N2O3+2 |
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| Molecular Weight | 466.67 g/mol |
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| Exact Mass | 466.32 |
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| IUPAC Name | 2-methoxyethyl-[2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium |
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| SMILES | C=C(CCOCCC1=[N+](CCOC)CCc2ccccc21)c1ccccc1CC[NH2+]CCOC |
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| InChI | InChI=1S/C29H41N2O3/c1-24(27-10-6-4-8-25(27)12-16-30-17-22-32-2)14-20-34-21-15-29-28-11-7-5-9-26(28)13-18-31(29)19-23-33-3/h4-11,30H,1,12-23H2,2-3H3/q+1/p+1 |
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| InChIKey | BCGMTQFXEZFNHW-UHFFFAOYSA-O |
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| XLogP | 2.95 |
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| TPSA | 47.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 34 |
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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 | 466.67 |
| LogP ≤ 5 | 2.95 |
| H-Bond Donors ≤ 5 | 1 |
| 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-methoxyethyl-[2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium?
The IUPAC name of 2-methoxyethyl-[2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium (CID 145339248) is 2-methoxyethyl-[2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium.
What is the SMILES notation for 2-methoxyethyl-[2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium?
The canonical SMILES for 2-methoxyethyl-[2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium is C=C(CCOCCC1=[N+](CCOC)CCc2ccccc21)c1ccccc1CC[NH2+]CCOC.
What is the InChIKey of 2-methoxyethyl-[2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium?
The InChIKey is BCGMTQFXEZFNHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H41N2O3/c1-24(27-10-6-4-8-25(27)12-16-30-17-22-32-2)14-20-34-21-15-29-28-11-7-5-9-26(28)13-18-31(29)19-23-33-3/h4-11,30H,1,12-23H2,2-3H3/q+1/p+1.
What are the key properties of 2-methoxyethyl-[2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium?
2-methoxyethyl-[2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium has a molecular weight of 466.67 g/mol, XLogP of 2.95, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl-[2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethyl]azanium is sourced from PubChem (CID 145339248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).