About 1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide
1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide (PubChem CID 139239235) has the molecular formula C26H28Br2N4
and a molecular weight of 556.35 g/mol. Its IUPAC name is 1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide.
Molecular Properties
| Compound Name | 1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide |
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| PubChem CID | 139239235 |
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| Molecular Formula | C26H28Br2N4 |
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| Molecular Weight | 556.35 g/mol |
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| Exact Mass | 554.07 |
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| IUPAC Name | 1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide |
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| SMILES | CCn1c[n+](Cc2cccc(C[n+]3cn(CC)c4ccccc43)c2)c2ccccc21.[Br-].[Br-] |
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| InChI | InChI=1S/C26H28N4.2BrH/c1-3-27-19-29(25-14-7-5-12-23(25)27)17-21-10-9-11-22(16-21)18-30-20-28(4-2)24-13-6-8-15-26(24)30;;/h5-16,19-20H,3-4,17-18H2,1-2H3;2*1H/q+2;;/p-2 |
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| InChIKey | KNXCXNJPBFNORQ-UHFFFAOYSA-L |
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| XLogP | -1.68 |
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| TPSA | 17.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 556.35 |
| LogP ≤ 5 | -1.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide?
The IUPAC name of 1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide (CID 139239235) is 1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide.
What is the SMILES notation for 1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide?
The canonical SMILES for 1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide is CCn1c[n+](Cc2cccc(C[n+]3cn(CC)c4ccccc43)c2)c2ccccc21.[Br-].[Br-].
What is the InChIKey of 1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide?
The InChIKey is KNXCXNJPBFNORQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H28N4.2BrH/c1-3-27-19-29(25-14-7-5-12-23(25)27)17-21-10-9-11-22(16-21)18-30-20-28(4-2)24-13-6-8-15-26(24)30;;/h5-16,19-20H,3-4,17-18H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide?
1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide has a molecular weight of 556.35 g/mol, XLogP of -1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide is sourced from PubChem (CID 139239235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).