About 4-[[1-[3-[3-[3-[2-[[4-[4-(2-methyl-5-propylpyrrol-1-yl)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-[4-(2-methyl-5-propylpyrrol-1-yl)phenyl]aniline
4-[[1-[3-[3-[3-[2-[[4-[4-(2-methyl-5-propylpyrrol-1-yl)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-[4-(2-methyl-5-propylpyrrol-1-yl)phenyl]aniline (PubChem CID 58671757) has the molecular formula C59H65N12+3
and a molecular weight of 942.25 g/mol. Its IUPAC name is 4-[[1-[3-[3-[3-[2-[[4-[4-(2-methyl-5-propylpyrrol-1-yl)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-[4-(2-methyl-5-propylpyrrol-1-yl)phenyl]aniline.
Molecular Properties
| Compound Name | 4-[[1-[3-[3-[3-[2-[[4-[4-(2-methyl-5-propylpyrrol-1-yl)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-[4-(2-methyl-5-propylpyrrol-1-yl)phenyl]aniline |
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| PubChem CID | 58671757 |
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| Molecular Formula | C59H65N12+3 |
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| Molecular Weight | 942.25 g/mol |
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| Exact Mass | 941.54 |
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| IUPAC Name | 4-[[1-[3-[3-[3-[2-[[4-[4-(2-methyl-5-propylpyrrol-1-yl)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-[4-(2-methyl-5-propylpyrrol-1-yl)phenyl]aniline |
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| SMILES | CCCc1ccc(C)n1-c1ccc(Nc2ccc(/N=N/c3cccc[n+]3CCCn3cc[n+](CCC[n+]4ccccc4/N=N/c4ccc(Nc5ccc(-n6c(C)ccc6CCC)cc5)cc4)c3)cc2)cc1 |
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| InChI | InChI=1S/C59H63N12/c1-5-13-54-31-17-46(3)70(54)56-33-27-50(28-34-56)60-48-19-23-52(24-20-48)62-64-58-15-7-9-39-68(58)41-11-37-66-43-44-67(45-66)38-12-42-69-40-10-8-16-59(69)65-63-53-25-21-49(22-26-53)61-51-29-35-57(36-30-51)71-47(4)18-32-55(71)14-6-2/h7-10,15-36,39-40,43-45H,5-6,11-14,37-38,41-42H2,1-4H3/q+1/p+2 |
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| InChIKey | BCESNCUGXYAFQA-UHFFFAOYSA-P |
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| XLogP | 13.95 |
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| TPSA | 99.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 71 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 942.25 |
| LogP ≤ 5 | 13.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze 4-[[1-[3-[3-[3-[2-[[4-[4-(2-methyl-5-propylpyrrol-1-yl)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-[4-(2-methyl-5-propylpyrrol-1-yl)phenyl]aniline with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[1-[3-[3-[3-[2-[[4-[4-(2-methyl-5-propylpyrrol-1-yl)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-[4-(2-methyl-5-propylpyrrol-1-yl)phenyl]aniline?
The IUPAC name of 4-[[1-[3-[3-[3-[2-[[4-[4-(2-methyl-5-propylpyrrol-1-yl)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-[4-(2-methyl-5-propylpyrrol-1-yl)phenyl]aniline (CID 58671757) is 4-[[1-[3-[3-[3-[2-[[4-[4-(2-methyl-5-propylpyrrol-1-yl)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-[4-(2-methyl-5-propylpyrrol-1-yl)phenyl]aniline.
What is the SMILES notation for 4-[[1-[3-[3-[3-[2-[[4-[4-(2-methyl-5-propylpyrrol-1-yl)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-[4-(2-methyl-5-propylpyrrol-1-yl)phenyl]aniline?
The canonical SMILES for 4-[[1-[3-[3-[3-[2-[[4-[4-(2-methyl-5-propylpyrrol-1-yl)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-[4-(2-methyl-5-propylpyrrol-1-yl)phenyl]aniline is CCCc1ccc(C)n1-c1ccc(Nc2ccc(/N=N/c3cccc[n+]3CCCn3cc[n+](CCC[n+]4ccccc4/N=N/c4ccc(Nc5ccc(-n6c(C)ccc6CCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of 4-[[1-[3-[3-[3-[2-[[4-[4-(2-methyl-5-propylpyrrol-1-yl)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-[4-(2-methyl-5-propylpyrrol-1-yl)phenyl]aniline?
The InChIKey is BCESNCUGXYAFQA-UHFFFAOYSA-P. The full InChI is InChI=1S/C59H63N12/c1-5-13-54-31-17-46(3)70(54)56-33-27-50(28-34-56)60-48-19-23-52(24-20-48)62-64-58-15-7-9-39-68(58)41-11-37-66-43-44-67(45-66)38-12-42-69-40-10-8-16-59(69)65-63-53-25-21-49(22-26-53)61-51-29-35-57(36-30-51)71-47(4)18-32-55(71)14-6-2/h7-10,15-36,39-40,43-45H,5-6,11-14,37-38,41-42H2,1-4H3/q+1/p+2.
What are the key properties of 4-[[1-[3-[3-[3-[2-[[4-[4-(2-methyl-5-propylpyrrol-1-yl)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-[4-(2-methyl-5-propylpyrrol-1-yl)phenyl]aniline?
4-[[1-[3-[3-[3-[2-[[4-[4-(2-methyl-5-propylpyrrol-1-yl)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-[4-(2-methyl-5-propylpyrrol-1-yl)phenyl]aniline has a molecular weight of 942.25 g/mol, XLogP of 13.95, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[3-[3-[2-[[4-[4-(2-methyl-5-propylpyrrol-1-yl)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-[4-(2-methyl-5-propylpyrrol-1-yl)phenyl]aniline is sourced from PubChem (CID 58671757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).