About 4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline
4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline (PubChem CID 59538277) has the molecular formula C40H44N8S2+2
and a molecular weight of 700.98 g/mol. Its IUPAC name is 4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline.
Molecular Properties
| Compound Name | 4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline |
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| PubChem CID | 59538277 |
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| Molecular Formula | C40H44N8S2+2 |
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| Molecular Weight | 700.98 g/mol |
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| Exact Mass | 700.31 |
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| IUPAC Name | 4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline |
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| SMILES | CC[n+]1ccc(/N=N/c2ccc(N(C)CCSSCCN(C)c3ccc(/N=N/c4cc[n+](CC)c5ccccc45)cc3)cc2)c2ccccc21 |
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| InChI | InChI=1S/C40H44N8S2/c1-5-47-25-23-37(35-11-7-9-13-39(35)47)43-41-31-15-19-33(20-16-31)45(3)27-29-49-50-30-28-46(4)34-21-17-32(18-22-34)42-44-38-24-26-48(6-2)40-14-10-8-12-36(38)40/h7-26H,5-6,27-30H2,1-4H3/q+2 |
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| InChIKey | MQEUWCPKBLWDJG-UHFFFAOYSA-N |
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| XLogP | 10.39 |
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| TPSA | 63.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 700.98 |
| LogP ≤ 5 | 10.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline?
The IUPAC name of 4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline (CID 59538277) is 4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline.
What is the SMILES notation for 4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline?
The canonical SMILES for 4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline is CC[n+]1ccc(/N=N/c2ccc(N(C)CCSSCCN(C)c3ccc(/N=N/c4cc[n+](CC)c5ccccc45)cc3)cc2)c2ccccc21.
What is the InChIKey of 4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline?
The InChIKey is MQEUWCPKBLWDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N8S2/c1-5-47-25-23-37(35-11-7-9-13-39(35)47)43-41-31-15-19-33(20-16-31)45(3)27-29-49-50-30-28-46(4)34-21-17-32(18-22-34)42-44-38-24-26-48(6-2)40-14-10-8-12-36(38)40/h7-26H,5-6,27-30H2,1-4H3/q+2.
What are the key properties of 4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline?
4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline has a molecular weight of 700.98 g/mol, XLogP of 10.39, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline is sourced from PubChem (CID 59538277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).