About [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide
[2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide (PubChem CID 24833286) has the molecular formula C26H40I2N4O4
and a molecular weight of 726.44 g/mol. Its IUPAC name is [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide.
Molecular Properties
| Compound Name | [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide |
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| PubChem CID | 24833286 |
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| Molecular Formula | C26H40I2N4O4 |
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| Molecular Weight | 726.44 g/mol |
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| Exact Mass | 726.11 |
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| IUPAC Name | [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide |
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| SMILES | CC(c1cccc([N+](C)(C)C)c1OC(=O)N(C)C)c1cccc([N+](C)(C)C)c1OC(=O)N(C)C.[I-].[I-] |
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| InChI | InChI=1S/C26H40N4O4.2HI/c1-18(19-14-12-16-21(29(6,7)8)23(19)33-25(31)27(2)3)20-15-13-17-22(30(9,10)11)24(20)34-26(32)28(4)5;;/h12-18H,1-11H3;2*1H/q+2;;/p-2 |
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| InChIKey | GVYSIFNHWNUHSF-UHFFFAOYSA-L |
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| XLogP | -1.64 |
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| TPSA | 59.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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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
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 726.44 |
| LogP ≤ 5 | -1.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide?
The IUPAC name of [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide (CID 24833286) is [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide.
What is the SMILES notation for [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide?
The canonical SMILES for [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide is CC(c1cccc([N+](C)(C)C)c1OC(=O)N(C)C)c1cccc([N+](C)(C)C)c1OC(=O)N(C)C.[I-].[I-].
What is the InChIKey of [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide?
The InChIKey is GVYSIFNHWNUHSF-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H40N4O4.2HI/c1-18(19-14-12-16-21(29(6,7)8)23(19)33-25(31)27(2)3)20-15-13-17-22(30(9,10)11)24(20)34-26(32)28(4)5;;/h12-18H,1-11H3;2*1H/q+2;;/p-2.
What are the key properties of [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide?
[2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide has a molecular weight of 726.44 g/mol, XLogP of -1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylcarbamoyloxy)-3-[1-[2-(dimethylcarbamoyloxy)-3-(trimethylazaniumyl)phenyl]ethyl]phenyl]-trimethylazanium diiodide is sourced from PubChem (CID 24833286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).