About 1-benzyl-4-[1-(1-benzylindol-4-yl)-4,4-bis[2-(5-bromo-1H-indol-3-yl)ethyl]piperazin-4-ium-2-yl]indole
1-benzyl-4-[1-(1-benzylindol-4-yl)-4,4-bis[2-(5-bromo-1H-indol-3-yl)ethyl]piperazin-4-ium-2-yl]indole (PubChem CID 54437679) has the molecular formula C54H49Br2N6+
and a molecular weight of 941.84 g/mol. Its IUPAC name is 1-benzyl-4-[1-(1-benzylindol-4-yl)-4,4-bis[2-(5-bromo-1H-indol-3-yl)ethyl]piperazin-4-ium-2-yl]indole.
Molecular Properties
| Compound Name | 1-benzyl-4-[1-(1-benzylindol-4-yl)-4,4-bis[2-(5-bromo-1H-indol-3-yl)ethyl]piperazin-4-ium-2-yl]indole |
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| PubChem CID | 54437679 |
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| Molecular Formula | C54H49Br2N6+ |
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| Molecular Weight | 941.84 g/mol |
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| Exact Mass | 939.24 |
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| IUPAC Name | 1-benzyl-4-[1-(1-benzylindol-4-yl)-4,4-bis[2-(5-bromo-1H-indol-3-yl)ethyl]piperazin-4-ium-2-yl]indole |
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| SMILES | Brc1ccc2[nH]cc(CC[N+]3(CCc4c[nH]c5ccc(Br)cc45)CCN(c4cccc5c4ccn5Cc4ccccc4)C(c4cccc5c4ccn5Cc4ccccc4)C3)c2c1 |
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| InChI | InChI=1S/C54H49Br2N6/c55-42-17-19-49-47(31-42)40(33-57-49)23-28-62(29-24-41-34-58-50-20-18-43(56)32-48(41)50)30-27-61(53-16-8-15-52-46(53)22-26-60(52)36-39-11-5-2-6-12-39)54(37-62)44-13-7-14-51-45(44)21-25-59(51)35-38-9-3-1-4-10-38/h1-22,25-26,31-34,54,57-58H,23-24,27-30,35-37H2/q+1 |
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| InChIKey | CWTIYOYSMZMPRL-UHFFFAOYSA-N |
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| XLogP | 13.04 |
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| TPSA | 44.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 941.84 |
| LogP ≤ 5 | 13.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-benzyl-4-[1-(1-benzylindol-4-yl)-4,4-bis[2-(5-bromo-1H-indol-3-yl)ethyl]piperazin-4-ium-2-yl]indole?
The IUPAC name of 1-benzyl-4-[1-(1-benzylindol-4-yl)-4,4-bis[2-(5-bromo-1H-indol-3-yl)ethyl]piperazin-4-ium-2-yl]indole (CID 54437679) is 1-benzyl-4-[1-(1-benzylindol-4-yl)-4,4-bis[2-(5-bromo-1H-indol-3-yl)ethyl]piperazin-4-ium-2-yl]indole.
What is the SMILES notation for 1-benzyl-4-[1-(1-benzylindol-4-yl)-4,4-bis[2-(5-bromo-1H-indol-3-yl)ethyl]piperazin-4-ium-2-yl]indole?
The canonical SMILES for 1-benzyl-4-[1-(1-benzylindol-4-yl)-4,4-bis[2-(5-bromo-1H-indol-3-yl)ethyl]piperazin-4-ium-2-yl]indole is Brc1ccc2[nH]cc(CC[N+]3(CCc4c[nH]c5ccc(Br)cc45)CCN(c4cccc5c4ccn5Cc4ccccc4)C(c4cccc5c4ccn5Cc4ccccc4)C3)c2c1.
What is the InChIKey of 1-benzyl-4-[1-(1-benzylindol-4-yl)-4,4-bis[2-(5-bromo-1H-indol-3-yl)ethyl]piperazin-4-ium-2-yl]indole?
The InChIKey is CWTIYOYSMZMPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49Br2N6/c55-42-17-19-49-47(31-42)40(33-57-49)23-28-62(29-24-41-34-58-50-20-18-43(56)32-48(41)50)30-27-61(53-16-8-15-52-46(53)22-26-60(52)36-39-11-5-2-6-12-39)54(37-62)44-13-7-14-51-45(44)21-25-59(51)35-38-9-3-1-4-10-38/h1-22,25-26,31-34,54,57-58H,23-24,27-30,35-37H2/q+1.
What are the key properties of 1-benzyl-4-[1-(1-benzylindol-4-yl)-4,4-bis[2-(5-bromo-1H-indol-3-yl)ethyl]piperazin-4-ium-2-yl]indole?
1-benzyl-4-[1-(1-benzylindol-4-yl)-4,4-bis[2-(5-bromo-1H-indol-3-yl)ethyl]piperazin-4-ium-2-yl]indole has a molecular weight of 941.84 g/mol, XLogP of 13.04, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[1-(1-benzylindol-4-yl)-4,4-bis[2-(5-bromo-1H-indol-3-yl)ethyl]piperazin-4-ium-2-yl]indole is sourced from PubChem (CID 54437679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).