About 2-methyl-3,4-dihydroisoquinolin-2-ium;methyl sulfate
2-methyl-3,4-dihydroisoquinolin-2-ium;methyl sulfate (PubChem CID 23221596) has the molecular formula C11H15NO4S
and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-methyl-3,4-dihydroisoquinolin-2-ium;methyl sulfate.
Molecular Properties
| Compound Name | 2-methyl-3,4-dihydroisoquinolin-2-ium;methyl sulfate |
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| PubChem CID | 23221596 |
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| Molecular Formula | C11H15NO4S |
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| Molecular Weight | 257.31 g/mol |
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| Exact Mass | 257.07 |
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| IUPAC Name | 2-methyl-3,4-dihydroisoquinolin-2-ium;methyl sulfate |
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| SMILES | COS(=O)(=O)[O-].C[N+]1=Cc2ccccc2CC1 |
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| InChI | InChI=1S/C10H12N.CH4O4S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-5-6(2,3)4/h2-5,8H,6-7H2,1H3;1H3,(H,2,3,4)/q+1;/p-1 |
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| InChIKey | XMTKMCPHDPPZFF-UHFFFAOYSA-M |
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| XLogP | 0.40 |
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| TPSA | 69.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 17 |
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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 | 257.31 |
| LogP ≤ 5 | 0.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-3,4-dihydroisoquinolin-2-ium;methyl sulfate?
The IUPAC name of 2-methyl-3,4-dihydroisoquinolin-2-ium;methyl sulfate (CID 23221596) is 2-methyl-3,4-dihydroisoquinolin-2-ium;methyl sulfate.
What is the SMILES notation for 2-methyl-3,4-dihydroisoquinolin-2-ium;methyl sulfate?
The canonical SMILES for 2-methyl-3,4-dihydroisoquinolin-2-ium;methyl sulfate is COS(=O)(=O)[O-].C[N+]1=Cc2ccccc2CC1.
What is the InChIKey of 2-methyl-3,4-dihydroisoquinolin-2-ium;methyl sulfate?
The InChIKey is XMTKMCPHDPPZFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N.CH4O4S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-5-6(2,3)4/h2-5,8H,6-7H2,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-methyl-3,4-dihydroisoquinolin-2-ium;methyl sulfate?
2-methyl-3,4-dihydroisoquinolin-2-ium;methyl sulfate has a molecular weight of 257.31 g/mol, XLogP of 0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4-dihydroisoquinolin-2-ium;methyl sulfate is sourced from PubChem (CID 23221596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).