About 8-[4-[[bis[[1-[8-[[ethenyl(oxido)azaniumylidene]amino]octyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]octylimino-ethenyl-oxidoazanium
8-[4-[[bis[[1-[8-[[ethenyl(oxido)azaniumylidene]amino]octyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]octylimino-ethenyl-oxidoazanium (PubChem CID 155520596) has the molecular formula C39H66N16O3
and a molecular weight of 807.07 g/mol. Its IUPAC name is 8-[4-[[bis[[1-[8-[[ethenyl(oxido)azaniumylidene]amino]octyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]octylimino-ethenyl-oxidoazanium.
Molecular Properties
| Compound Name | 8-[4-[[bis[[1-[8-[[ethenyl(oxido)azaniumylidene]amino]octyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]octylimino-ethenyl-oxidoazanium |
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| PubChem CID | 155520596 |
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| Molecular Formula | C39H66N16O3 |
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| Molecular Weight | 807.07 g/mol |
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| Exact Mass | 806.55 |
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| IUPAC Name | 8-[4-[[bis[[1-[8-[[ethenyl(oxido)azaniumylidene]amino]octyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]octylimino-ethenyl-oxidoazanium |
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| SMILES | C=C/[N+]([O-])=N/CCCCCCCCn1cc(CN(Cc2cn(CCCCCCCC/N=[N+](\[O-])C=C)nn2)Cc2cn(CCCCCCCC/N=[N+](\[O-])C=C)nn2)nn1 |
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| InChI | InChI=1S/C39H66N16O3/c1-4-53(56)40-25-19-13-7-10-16-22-28-50-34-37(43-46-50)31-49(32-38-35-51(47-44-38)29-23-17-11-8-14-20-26-41-54(57)5-2)33-39-36-52(48-45-39)30-24-18-12-9-15-21-27-42-55(58)6-3/h4-6,34-36H,1-3,7-33H2/b53-40-,54-41-,55-42- |
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| InChIKey | WBQHHVVZBKQEHB-WFCOQQGYSA-N |
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| XLogP | 8.00 |
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| TPSA | 210.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 36 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 807.07 |
| LogP ≤ 5 | 8.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze 8-[4-[[bis[[1-[8-[[ethenyl(oxido)azaniumylidene]amino]octyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]octylimino-ethenyl-oxidoazanium with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
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Frequently Asked Questions
What is the IUPAC name of 8-[4-[[bis[[1-[8-[[ethenyl(oxido)azaniumylidene]amino]octyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]octylimino-ethenyl-oxidoazanium?
The IUPAC name of 8-[4-[[bis[[1-[8-[[ethenyl(oxido)azaniumylidene]amino]octyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]octylimino-ethenyl-oxidoazanium (CID 155520596) is 8-[4-[[bis[[1-[8-[[ethenyl(oxido)azaniumylidene]amino]octyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]octylimino-ethenyl-oxidoazanium.
What is the SMILES notation for 8-[4-[[bis[[1-[8-[[ethenyl(oxido)azaniumylidene]amino]octyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]octylimino-ethenyl-oxidoazanium?
The canonical SMILES for 8-[4-[[bis[[1-[8-[[ethenyl(oxido)azaniumylidene]amino]octyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]octylimino-ethenyl-oxidoazanium is C=C/[N+]([O-])=N/CCCCCCCCn1cc(CN(Cc2cn(CCCCCCCC/N=[N+](\[O-])C=C)nn2)Cc2cn(CCCCCCCC/N=[N+](\[O-])C=C)nn2)nn1.
What is the InChIKey of 8-[4-[[bis[[1-[8-[[ethenyl(oxido)azaniumylidene]amino]octyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]octylimino-ethenyl-oxidoazanium?
The InChIKey is WBQHHVVZBKQEHB-WFCOQQGYSA-N. The full InChI is InChI=1S/C39H66N16O3/c1-4-53(56)40-25-19-13-7-10-16-22-28-50-34-37(43-46-50)31-49(32-38-35-51(47-44-38)29-23-17-11-8-14-20-26-41-54(57)5-2)33-39-36-52(48-45-39)30-24-18-12-9-15-21-27-42-55(58)6-3/h4-6,34-36H,1-3,7-33H2/b53-40-,54-41-,55-42-.
What are the key properties of 8-[4-[[bis[[1-[8-[[ethenyl(oxido)azaniumylidene]amino]octyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]octylimino-ethenyl-oxidoazanium?
8-[4-[[bis[[1-[8-[[ethenyl(oxido)azaniumylidene]amino]octyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]octylimino-ethenyl-oxidoazanium has a molecular weight of 807.07 g/mol, XLogP of 8.00, 36 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[bis[[1-[8-[[ethenyl(oxido)azaniumylidene]amino]octyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]octylimino-ethenyl-oxidoazanium is sourced from PubChem (CID 155520596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).