About 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide dichloride
4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide dichloride (PubChem CID 86646634) has the molecular formula C50H62Cl2N10O6S2
and a molecular weight of 1034.15 g/mol. Its IUPAC name is 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide dichloride.
Molecular Properties
| Compound Name | 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide dichloride |
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| PubChem CID | 86646634 |
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| Molecular Formula | C50H62Cl2N10O6S2 |
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| Molecular Weight | 1034.15 g/mol |
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| Exact Mass | 1032.37 |
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| IUPAC Name | 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide dichloride |
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| SMILES | O=C(CCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21)NCCSSCCNC(=O)CCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.[Cl-].[Cl-] |
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| InChI | InChI=1S/C50H60N10O6S2.2ClH/c61-33-29-57(30-34-62)41-17-13-39(14-18-41)53-55-45-21-27-59(47-9-3-1-7-43(45)47)25-5-11-49(65)51-23-37-67-68-38-24-52-50(66)12-6-26-60-28-22-46(44-8-2-4-10-48(44)60)56-54-40-15-19-42(20-16-40)58(31-35-63)32-36-64;;/h1-4,7-10,13-22,27-28,61-64H,5-6,11-12,23-26,29-38H2;2*1H |
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| InChIKey | JYTWIWFBBZGZES-UHFFFAOYSA-N |
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| XLogP | 0.86 |
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| TPSA | 202.80 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 29 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1034.15 |
| LogP ≤ 5 | 0.86 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 14 |
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'} |
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Analyze 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide dichloride with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide dichloride?
The IUPAC name of 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide dichloride (CID 86646634) is 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide dichloride.
What is the SMILES notation for 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide dichloride?
The canonical SMILES for 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide dichloride is O=C(CCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21)NCCSSCCNC(=O)CCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.[Cl-].[Cl-].
What is the InChIKey of 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide dichloride?
The InChIKey is JYTWIWFBBZGZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60N10O6S2.2ClH/c61-33-29-57(30-34-62)41-17-13-39(14-18-41)53-55-45-21-27-59(47-9-3-1-7-43(45)47)25-5-11-49(65)51-23-37-67-68-38-24-52-50(66)12-6-26-60-28-22-46(44-8-2-4-10-48(44)60)56-54-40-15-19-42(20-16-40)58(31-35-63)32-36-64;;/h1-4,7-10,13-22,27-28,61-64H,5-6,11-12,23-26,29-38H2;2*1H.
What are the key properties of 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide dichloride?
4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide dichloride has a molecular weight of 1034.15 g/mol, XLogP of 0.86, 29 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide dichloride is sourced from PubChem (CID 86646634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).