About 2-[3-(3,4-dihydroisoquinolin-2-ium-2-yl)propyl]-3,4-dihydroisoquinolin-2-ium
2-[3-(3,4-dihydroisoquinolin-2-ium-2-yl)propyl]-3,4-dihydroisoquinolin-2-ium (PubChem CID 129295295) has the molecular formula C21H24N2+2
and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-[3-(3,4-dihydroisoquinolin-2-ium-2-yl)propyl]-3,4-dihydroisoquinolin-2-ium.
Molecular Properties
| Compound Name | 2-[3-(3,4-dihydroisoquinolin-2-ium-2-yl)propyl]-3,4-dihydroisoquinolin-2-ium |
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| PubChem CID | 129295295 |
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| Molecular Formula | C21H24N2+2 |
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| Molecular Weight | 304.44 g/mol |
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| Exact Mass | 304.19 |
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| IUPAC Name | 2-[3-(3,4-dihydroisoquinolin-2-ium-2-yl)propyl]-3,4-dihydroisoquinolin-2-ium |
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| SMILES | C1=[N+](CCC[N+]2=Cc3ccccc3CC2)CCc2ccccc21 |
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| InChI | InChI=1S/C21H24N2/c1-3-8-20-16-22(14-10-18(20)6-1)12-5-13-23-15-11-19-7-2-4-9-21(19)17-23/h1-4,6-9,16-17H,5,10-15H2/q+2 |
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| InChIKey | CUHAUBMOBUDNQN-UHFFFAOYSA-N |
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| XLogP | 2.75 |
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| TPSA | 6.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 23 |
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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 | 304.44 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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-[3-(3,4-dihydroisoquinolin-2-ium-2-yl)propyl]-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-[3-(3,4-dihydroisoquinolin-2-ium-2-yl)propyl]-3,4-dihydroisoquinolin-2-ium (CID 129295295) is 2-[3-(3,4-dihydroisoquinolin-2-ium-2-yl)propyl]-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-[3-(3,4-dihydroisoquinolin-2-ium-2-yl)propyl]-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-[3-(3,4-dihydroisoquinolin-2-ium-2-yl)propyl]-3,4-dihydroisoquinolin-2-ium is C1=[N+](CCC[N+]2=Cc3ccccc3CC2)CCc2ccccc21.
What is the InChIKey of 2-[3-(3,4-dihydroisoquinolin-2-ium-2-yl)propyl]-3,4-dihydroisoquinolin-2-ium?
The InChIKey is CUHAUBMOBUDNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2/c1-3-8-20-16-22(14-10-18(20)6-1)12-5-13-23-15-11-19-7-2-4-9-21(19)17-23/h1-4,6-9,16-17H,5,10-15H2/q+2.
What are the key properties of 2-[3-(3,4-dihydroisoquinolin-2-ium-2-yl)propyl]-3,4-dihydroisoquinolin-2-ium?
2-[3-(3,4-dihydroisoquinolin-2-ium-2-yl)propyl]-3,4-dihydroisoquinolin-2-ium has a molecular weight of 304.44 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydroisoquinolin-2-ium-2-yl)propyl]-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 129295295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).