About (E)-N-[2-(azepan-1-yl)ethoxy]-1-(4-methylsulfanylphenyl)-1-naphthalen-1-ylmethanimine;oxalic acid
(E)-N-[2-(azepan-1-yl)ethoxy]-1-(4-methylsulfanylphenyl)-1-naphthalen-1-ylmethanimine;oxalic acid (PubChem CID 118721583) has the molecular formula C28H32N2O5S
and a molecular weight of 508.64 g/mol. Its IUPAC name is (E)-N-[2-(azepan-1-yl)ethoxy]-1-(4-methylsulfanylphenyl)-1-naphthalen-1-ylmethanimine;oxalic acid.
Molecular Properties
| Compound Name | (E)-N-[2-(azepan-1-yl)ethoxy]-1-(4-methylsulfanylphenyl)-1-naphthalen-1-ylmethanimine;oxalic acid |
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| PubChem CID | 118721583 |
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| Molecular Formula | C28H32N2O5S |
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| Molecular Weight | 508.64 g/mol |
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| Exact Mass | 508.20 |
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| IUPAC Name | (E)-N-[2-(azepan-1-yl)ethoxy]-1-(4-methylsulfanylphenyl)-1-naphthalen-1-ylmethanimine;oxalic acid |
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| SMILES | CSc1ccc(/C(=N\OCCN2CCCCCC2)c2cccc3ccccc23)cc1.O=C(O)C(=O)O |
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| InChI | InChI=1S/C26H30N2OS.C2H2O4/c1-30-23-15-13-22(14-16-23)26(25-12-8-10-21-9-4-5-11-24(21)25)27-29-20-19-28-17-6-2-3-7-18-28;3-1(4)2(5)6/h4-5,8-16H,2-3,6-7,17-20H2,1H3;(H,3,4)(H,5,6)/b27-26+; |
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| InChIKey | IWJZARQYXKRLBU-JGUILPGDSA-N |
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| XLogP | 5.36 |
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| TPSA | 99.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.64 |
| LogP ≤ 5 | 5.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[2-(azepan-1-yl)ethoxy]-1-(4-methylsulfanylphenyl)-1-naphthalen-1-ylmethanimine;oxalic acid?
The IUPAC name of (E)-N-[2-(azepan-1-yl)ethoxy]-1-(4-methylsulfanylphenyl)-1-naphthalen-1-ylmethanimine;oxalic acid (CID 118721583) is (E)-N-[2-(azepan-1-yl)ethoxy]-1-(4-methylsulfanylphenyl)-1-naphthalen-1-ylmethanimine;oxalic acid.
What is the SMILES notation for (E)-N-[2-(azepan-1-yl)ethoxy]-1-(4-methylsulfanylphenyl)-1-naphthalen-1-ylmethanimine;oxalic acid?
The canonical SMILES for (E)-N-[2-(azepan-1-yl)ethoxy]-1-(4-methylsulfanylphenyl)-1-naphthalen-1-ylmethanimine;oxalic acid is CSc1ccc(/C(=N\OCCN2CCCCCC2)c2cccc3ccccc23)cc1.O=C(O)C(=O)O.
What is the InChIKey of (E)-N-[2-(azepan-1-yl)ethoxy]-1-(4-methylsulfanylphenyl)-1-naphthalen-1-ylmethanimine;oxalic acid?
The InChIKey is IWJZARQYXKRLBU-JGUILPGDSA-N. The full InChI is InChI=1S/C26H30N2OS.C2H2O4/c1-30-23-15-13-22(14-16-23)26(25-12-8-10-21-9-4-5-11-24(21)25)27-29-20-19-28-17-6-2-3-7-18-28;3-1(4)2(5)6/h4-5,8-16H,2-3,6-7,17-20H2,1H3;(H,3,4)(H,5,6)/b27-26+;.
What are the key properties of (E)-N-[2-(azepan-1-yl)ethoxy]-1-(4-methylsulfanylphenyl)-1-naphthalen-1-ylmethanimine;oxalic acid?
(E)-N-[2-(azepan-1-yl)ethoxy]-1-(4-methylsulfanylphenyl)-1-naphthalen-1-ylmethanimine;oxalic acid has a molecular weight of 508.64 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(azepan-1-yl)ethoxy]-1-(4-methylsulfanylphenyl)-1-naphthalen-1-ylmethanimine;oxalic acid is sourced from PubChem (CID 118721583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).