About 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride (PubChem CID 155521630) has the molecular formula C44H38Cl2N14O4
and a molecular weight of 897.79 g/mol. Its IUPAC name is 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride.
Molecular Properties
| Compound Name | 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride |
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| PubChem CID | 155521630 |
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| Molecular Formula | C44H38Cl2N14O4 |
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| Molecular Weight | 897.79 g/mol |
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| Exact Mass | 896.26 |
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| IUPAC Name | 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride |
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| SMILES | Cl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(COc5ccc(-c6ccc(OCc7cn(Cc8ccc(-c9nc%10ccc(/C(N)=N/[H])cc%10[nH]9)o8)nn7)cc6)cc5)nn4)o3)[nH]c2c1 |
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| InChI | InChI=1S/C44H36N14O4.2ClH/c45-41(46)27-5-13-35-37(17-27)51-43(49-35)39-15-11-33(61-39)21-57-19-29(53-55-57)23-59-31-7-1-25(2-8-31)26-3-9-32(10-4-26)60-24-30-20-58(56-54-30)22-34-12-16-40(62-34)44-50-36-14-6-28(42(47)48)18-38(36)52-44;;/h1-20H,21-24H2,(H3,45,46)(H3,47,48)(H,49,51)(H,50,52);2*1H |
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| InChIKey | VFBYBUBLUDJXIC-UHFFFAOYSA-N |
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| XLogP | 7.48 |
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| TPSA | 263.26 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 64 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
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| MW ≤ 500 | 897.79 |
| LogP ≤ 5 | 7.48 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?
The IUPAC name of 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride (CID 155521630) is 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride.
What is the SMILES notation for 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?
The canonical SMILES for 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(COc5ccc(-c6ccc(OCc7cn(Cc8ccc(-c9nc%10ccc(/C(N)=N/[H])cc%10[nH]9)o8)nn7)cc6)cc5)nn4)o3)[nH]c2c1.
What is the InChIKey of 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?
The InChIKey is VFBYBUBLUDJXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N14O4.2ClH/c45-41(46)27-5-13-35-37(17-27)51-43(49-35)39-15-11-33(61-39)21-57-19-29(53-55-57)23-59-31-7-1-25(2-8-31)26-3-9-32(10-4-26)60-24-30-20-58(56-54-30)22-34-12-16-40(62-34)44-50-36-14-6-28(42(47)48)18-38(36)52-44;;/h1-20H,21-24H2,(H3,45,46)(H3,47,48)(H,49,51)(H,50,52);2*1H.
What are the key properties of 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?
2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride has a molecular weight of 897.79 g/mol, XLogP of 7.48, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride is sourced from PubChem (CID 155521630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).