About 2-diazonio-5-[1-[[2-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl]oxysulfonylnaphthalen-1-olate
2-diazonio-5-[1-[[2-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl]oxysulfonylnaphthalen-1-olate (PubChem CID 99713521) has the molecular formula C41H24N4O8S2
and a molecular weight of 764.80 g/mol. Its IUPAC name is 2-diazonio-5-[1-[[2-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl]oxysulfonylnaphthalen-1-olate.
Molecular Properties
| Compound Name | 2-diazonio-5-[1-[[2-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl]oxysulfonylnaphthalen-1-olate |
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| PubChem CID | 99713521 |
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| Molecular Formula | C41H24N4O8S2 |
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| Molecular Weight | 764.80 g/mol |
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| Exact Mass | 764.10 |
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| IUPAC Name | 2-diazonio-5-[1-[[2-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl]oxysulfonylnaphthalen-1-olate |
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| SMILES | N#[N+]c1ccc2c(S(=O)(=O)Oc3ccc4ccccc4c3Cc3c(OS(=O)(=O)c4cccc5c([O-])c([N+]#N)ccc45)ccc4ccccc34)cccc2c1[O-] |
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| InChI | InChI=1S/C41H24N4O8S2/c42-44-34-19-17-28-30(40(34)46)11-5-13-38(28)54(48,49)52-36-21-15-24-7-1-3-9-26(24)32(36)23-33-27-10-4-2-8-25(27)16-22-37(33)53-55(50,51)39-14-6-12-31-29(39)18-20-35(45-43)41(31)47/h1-22H,23H2 |
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| InChIKey | ACKWMZRBCBIVRX-UHFFFAOYSA-N |
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| XLogP | 8.54 |
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| TPSA | 189.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 764.80 |
| LogP ≤ 5 | 8.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-diazonio-5-[1-[[2-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl]oxysulfonylnaphthalen-1-olate?
The IUPAC name of 2-diazonio-5-[1-[[2-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl]oxysulfonylnaphthalen-1-olate (CID 99713521) is 2-diazonio-5-[1-[[2-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl]oxysulfonylnaphthalen-1-olate.
What is the SMILES notation for 2-diazonio-5-[1-[[2-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl]oxysulfonylnaphthalen-1-olate?
The canonical SMILES for 2-diazonio-5-[1-[[2-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl]oxysulfonylnaphthalen-1-olate is N#[N+]c1ccc2c(S(=O)(=O)Oc3ccc4ccccc4c3Cc3c(OS(=O)(=O)c4cccc5c([O-])c([N+]#N)ccc45)ccc4ccccc34)cccc2c1[O-].
What is the InChIKey of 2-diazonio-5-[1-[[2-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl]oxysulfonylnaphthalen-1-olate?
The InChIKey is ACKWMZRBCBIVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4O8S2/c42-44-34-19-17-28-30(40(34)46)11-5-13-38(28)54(48,49)52-36-21-15-24-7-1-3-9-26(24)32(36)23-33-27-10-4-2-8-25(27)16-22-37(33)53-55(50,51)39-14-6-12-31-29(39)18-20-35(45-43)41(31)47/h1-22H,23H2.
What are the key properties of 2-diazonio-5-[1-[[2-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl]oxysulfonylnaphthalen-1-olate?
2-diazonio-5-[1-[[2-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl]oxysulfonylnaphthalen-1-olate has a molecular weight of 764.80 g/mol, XLogP of 8.54, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazonio-5-[1-[[2-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl]oxysulfonylnaphthalen-1-olate is sourced from PubChem (CID 99713521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).