About (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
(1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene (PubChem CID 58978635) has the molecular formula C27H31N9+2
and a molecular weight of 481.61 g/mol. Its IUPAC name is (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene.
Molecular Properties
| Compound Name | (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene |
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| PubChem CID | 58978635 |
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| Molecular Formula | C27H31N9+2 |
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| Molecular Weight | 481.61 g/mol |
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| Exact Mass | 481.27 |
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| IUPAC Name | (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene |
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| SMILES | Cn1cc[n+](C)c1/N=N/c1ccc(N2CCN(c3ccc(/N=N/c4ccc[n+](C)c4)cc3)CC2)cc1 |
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| InChI | InChI=1S/C27H31N9/c1-32-14-4-5-24(21-32)30-28-22-6-10-25(11-7-22)35-17-19-36(20-18-35)26-12-8-23(9-13-26)29-31-27-33(2)15-16-34(27)3/h4-16,21H,17-20H2,1-3H3/q+2/b30-28+ |
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| InChIKey | HDHCROLOFPZPGT-SJCQXOIGSA-N |
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| XLogP | 4.83 |
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| TPSA | 68.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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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 | 481.61 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
The IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene (CID 58978635) is (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene.
What is the SMILES notation for (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
The canonical SMILES for (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene is Cn1cc[n+](C)c1/N=N/c1ccc(N2CCN(c3ccc(/N=N/c4ccc[n+](C)c4)cc3)CC2)cc1.
What is the InChIKey of (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
The InChIKey is HDHCROLOFPZPGT-SJCQXOIGSA-N. The full InChI is InChI=1S/C27H31N9/c1-32-14-4-5-24(21-32)30-28-22-6-10-25(11-7-22)35-17-19-36(20-18-35)26-12-8-23(9-13-26)29-31-27-33(2)15-16-34(27)3/h4-16,21H,17-20H2,1-3H3/q+2/b30-28+.
What are the key properties of (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
(1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene has a molecular weight of 481.61 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene is sourced from PubChem (CID 58978635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).