About 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium (PubChem CID 59146689) has the molecular formula C23H42N7+3
and a molecular weight of 416.64 g/mol. Its IUPAC name is 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium.
Molecular Properties
| Compound Name | 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium |
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| PubChem CID | 59146689 |
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| Molecular Formula | C23H42N7+3 |
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| Molecular Weight | 416.64 g/mol |
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| Exact Mass | 416.35 |
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| IUPAC Name | 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium |
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| SMILES | Cn1cc[n+](C)c1/N=N/c1ccc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc1 |
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| InChI | InChI=1S/C23H42N7/c1-26-17-18-27(2)23(26)25-24-21-11-13-22(14-12-21)28(15-9-19-29(3,4)5)16-10-20-30(6,7)8/h11-14,17-18H,9-10,15-16,19-20H2,1-8H3/q+3 |
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| InChIKey | CNOFVUOAIVIBTA-UHFFFAOYSA-N |
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| XLogP | 3.26 |
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| TPSA | 36.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 30 |
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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 | 416.64 |
| LogP ≤ 5 | 3.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?
The IUPAC name of 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium (CID 59146689) is 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium.
What is the SMILES notation for 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?
The canonical SMILES for 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium is Cn1cc[n+](C)c1/N=N/c1ccc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc1.
What is the InChIKey of 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?
The InChIKey is CNOFVUOAIVIBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N7/c1-26-17-18-27(2)23(26)25-24-21-11-13-22(14-12-21)28(15-9-19-29(3,4)5)16-10-20-30(6,7)8/h11-14,17-18H,9-10,15-16,19-20H2,1-8H3/q+3.
What are the key properties of 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?
3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium has a molecular weight of 416.64 g/mol, XLogP of 3.26, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium is sourced from PubChem (CID 59146689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).