About [2-[bis(5-methylfuran-2-yl)methyl]phenyl]-[2-[bis(5-methylfuran-2-yl)methyl]phenyl]imino-oxidoazanium
[2-[bis(5-methylfuran-2-yl)methyl]phenyl]-[2-[bis(5-methylfuran-2-yl)methyl]phenyl]imino-oxidoazanium (PubChem CID 15307510) has the molecular formula C34H30N2O5
and a molecular weight of 546.62 g/mol. Its IUPAC name is [2-[bis(5-methylfuran-2-yl)methyl]phenyl]-[2-[bis(5-methylfuran-2-yl)methyl]phenyl]imino-oxidoazanium.
Molecular Properties
| Compound Name | [2-[bis(5-methylfuran-2-yl)methyl]phenyl]-[2-[bis(5-methylfuran-2-yl)methyl]phenyl]imino-oxidoazanium |
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| PubChem CID | 15307510 |
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| Molecular Formula | C34H30N2O5 |
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| Molecular Weight | 546.62 g/mol |
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| Exact Mass | 546.22 |
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| IUPAC Name | [2-[bis(5-methylfuran-2-yl)methyl]phenyl]-[2-[bis(5-methylfuran-2-yl)methyl]phenyl]imino-oxidoazanium |
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| SMILES | Cc1ccc(C(c2ccc(C)o2)c2ccccc2/N=[N+](\[O-])c2ccccc2C(c2ccc(C)o2)c2ccc(C)o2)o1 |
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| InChI | InChI=1S/C34H30N2O5/c1-21-13-17-29(38-21)33(30-18-14-22(2)39-30)25-9-5-7-11-27(25)35-36(37)28-12-8-6-10-26(28)34(31-19-15-23(3)40-31)32-20-16-24(4)41-32/h5-20,33-34H,1-4H3/b36-35- |
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| InChIKey | WXCZFJFJURQAKL-KXYMVQBMSA-N |
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| XLogP | 9.58 |
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| TPSA | 90.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.62 |
| LogP ≤ 5 | 9.58 |
| 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': '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 [2-[bis(5-methylfuran-2-yl)methyl]phenyl]-[2-[bis(5-methylfuran-2-yl)methyl]phenyl]imino-oxidoazanium?
The IUPAC name of [2-[bis(5-methylfuran-2-yl)methyl]phenyl]-[2-[bis(5-methylfuran-2-yl)methyl]phenyl]imino-oxidoazanium (CID 15307510) is [2-[bis(5-methylfuran-2-yl)methyl]phenyl]-[2-[bis(5-methylfuran-2-yl)methyl]phenyl]imino-oxidoazanium.
What is the SMILES notation for [2-[bis(5-methylfuran-2-yl)methyl]phenyl]-[2-[bis(5-methylfuran-2-yl)methyl]phenyl]imino-oxidoazanium?
The canonical SMILES for [2-[bis(5-methylfuran-2-yl)methyl]phenyl]-[2-[bis(5-methylfuran-2-yl)methyl]phenyl]imino-oxidoazanium is Cc1ccc(C(c2ccc(C)o2)c2ccccc2/N=[N+](\[O-])c2ccccc2C(c2ccc(C)o2)c2ccc(C)o2)o1.
What is the InChIKey of [2-[bis(5-methylfuran-2-yl)methyl]phenyl]-[2-[bis(5-methylfuran-2-yl)methyl]phenyl]imino-oxidoazanium?
The InChIKey is WXCZFJFJURQAKL-KXYMVQBMSA-N. The full InChI is InChI=1S/C34H30N2O5/c1-21-13-17-29(38-21)33(30-18-14-22(2)39-30)25-9-5-7-11-27(25)35-36(37)28-12-8-6-10-26(28)34(31-19-15-23(3)40-31)32-20-16-24(4)41-32/h5-20,33-34H,1-4H3/b36-35-.
What are the key properties of [2-[bis(5-methylfuran-2-yl)methyl]phenyl]-[2-[bis(5-methylfuran-2-yl)methyl]phenyl]imino-oxidoazanium?
[2-[bis(5-methylfuran-2-yl)methyl]phenyl]-[2-[bis(5-methylfuran-2-yl)methyl]phenyl]imino-oxidoazanium has a molecular weight of 546.62 g/mol, XLogP of 9.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(5-methylfuran-2-yl)methyl]phenyl]-[2-[bis(5-methylfuran-2-yl)methyl]phenyl]imino-oxidoazanium is sourced from PubChem (CID 15307510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).