About (E)-[1-(4-chlorobenzoyl)oxycyclohexyl]-[[1-(4-chlorobenzoyl)oxycyclohexyl]-oxidoazaniumylidene]-oxidoazanium
(E)-[1-(4-chlorobenzoyl)oxycyclohexyl]-[[1-(4-chlorobenzoyl)oxycyclohexyl]-oxidoazaniumylidene]-oxidoazanium (PubChem CID 135415232) has the molecular formula C26H28Cl2N2O6
and a molecular weight of 535.42 g/mol. Its IUPAC name is (E)-[1-(4-chlorobenzoyl)oxycyclohexyl]-[[1-(4-chlorobenzoyl)oxycyclohexyl]-oxidoazaniumylidene]-oxidoazanium.
Molecular Properties
| Compound Name | (E)-[1-(4-chlorobenzoyl)oxycyclohexyl]-[[1-(4-chlorobenzoyl)oxycyclohexyl]-oxidoazaniumylidene]-oxidoazanium |
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| PubChem CID | 135415232 |
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| Molecular Formula | C26H28Cl2N2O6 |
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| Molecular Weight | 535.42 g/mol |
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| Exact Mass | 534.13 |
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| IUPAC Name | (E)-[1-(4-chlorobenzoyl)oxycyclohexyl]-[[1-(4-chlorobenzoyl)oxycyclohexyl]-oxidoazaniumylidene]-oxidoazanium |
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| SMILES | O=C(OC1(/[N+]([O-])=[N+](\[O-])C2(OC(=O)c3ccc(Cl)cc3)CCCCC2)CCCCC1)c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C26H28Cl2N2O6/c27-21-11-7-19(8-12-21)23(31)35-25(15-3-1-4-16-25)29(33)30(34)26(17-5-2-6-18-26)36-24(32)20-9-13-22(28)14-10-20/h7-14H,1-6,15-18H2/b30-29+ |
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| InChIKey | IUYNUJIRXJYNSK-QVIHXGFCSA-N |
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| XLogP | 6.80 |
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| TPSA | 104.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 535.42 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-[1-(4-chlorobenzoyl)oxycyclohexyl]-[[1-(4-chlorobenzoyl)oxycyclohexyl]-oxidoazaniumylidene]-oxidoazanium?
The IUPAC name of (E)-[1-(4-chlorobenzoyl)oxycyclohexyl]-[[1-(4-chlorobenzoyl)oxycyclohexyl]-oxidoazaniumylidene]-oxidoazanium (CID 135415232) is (E)-[1-(4-chlorobenzoyl)oxycyclohexyl]-[[1-(4-chlorobenzoyl)oxycyclohexyl]-oxidoazaniumylidene]-oxidoazanium.
What is the SMILES notation for (E)-[1-(4-chlorobenzoyl)oxycyclohexyl]-[[1-(4-chlorobenzoyl)oxycyclohexyl]-oxidoazaniumylidene]-oxidoazanium?
The canonical SMILES for (E)-[1-(4-chlorobenzoyl)oxycyclohexyl]-[[1-(4-chlorobenzoyl)oxycyclohexyl]-oxidoazaniumylidene]-oxidoazanium is O=C(OC1(/[N+]([O-])=[N+](\[O-])C2(OC(=O)c3ccc(Cl)cc3)CCCCC2)CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-[1-(4-chlorobenzoyl)oxycyclohexyl]-[[1-(4-chlorobenzoyl)oxycyclohexyl]-oxidoazaniumylidene]-oxidoazanium?
The InChIKey is IUYNUJIRXJYNSK-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H28Cl2N2O6/c27-21-11-7-19(8-12-21)23(31)35-25(15-3-1-4-16-25)29(33)30(34)26(17-5-2-6-18-26)36-24(32)20-9-13-22(28)14-10-20/h7-14H,1-6,15-18H2/b30-29+.
What are the key properties of (E)-[1-(4-chlorobenzoyl)oxycyclohexyl]-[[1-(4-chlorobenzoyl)oxycyclohexyl]-oxidoazaniumylidene]-oxidoazanium?
(E)-[1-(4-chlorobenzoyl)oxycyclohexyl]-[[1-(4-chlorobenzoyl)oxycyclohexyl]-oxidoazaniumylidene]-oxidoazanium has a molecular weight of 535.42 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-(4-chlorobenzoyl)oxycyclohexyl]-[[1-(4-chlorobenzoyl)oxycyclohexyl]-oxidoazaniumylidene]-oxidoazanium is sourced from PubChem (CID 135415232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).