About [4-[(E)-but-2-en-2-yl]-1,4-dimethylcyclobut-2-en-1-yl]-tert-butyl-ethylideneazanium
[4-[(E)-but-2-en-2-yl]-1,4-dimethylcyclobut-2-en-1-yl]-tert-butyl-ethylideneazanium (PubChem CID 170130896) has the molecular formula C16H28N+
and a molecular weight of 234.41 g/mol. Its IUPAC name is [4-[(E)-but-2-en-2-yl]-1,4-dimethylcyclobut-2-en-1-yl]-tert-butyl-ethylideneazanium.
Molecular Properties
| Compound Name | [4-[(E)-but-2-en-2-yl]-1,4-dimethylcyclobut-2-en-1-yl]-tert-butyl-ethylideneazanium |
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| PubChem CID | 170130896 |
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| Molecular Formula | C16H28N+ |
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| Molecular Weight | 234.41 g/mol |
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| Exact Mass | 234.22 |
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| IUPAC Name | [4-[(E)-but-2-en-2-yl]-1,4-dimethylcyclobut-2-en-1-yl]-tert-butyl-ethylideneazanium |
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| SMILES | C/C=[N+](/C(C)(C)C)C1(C)C=CC1(C)/C(C)=C/C |
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| InChI | InChI=1S/C16H28N/c1-9-13(3)15(7)11-12-16(15,8)17(10-2)14(4,5)6/h9-12H,1-8H3/q+1/b13-9+,17-10- |
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| InChIKey | KZKBFFTVIVWILA-RCGCBBHSSA-N |
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| XLogP | 4.19 |
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| TPSA | 3.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 17 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 234.41 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(E)-but-2-en-2-yl]-1,4-dimethylcyclobut-2-en-1-yl]-tert-butyl-ethylideneazanium?
The IUPAC name of [4-[(E)-but-2-en-2-yl]-1,4-dimethylcyclobut-2-en-1-yl]-tert-butyl-ethylideneazanium (CID 170130896) is [4-[(E)-but-2-en-2-yl]-1,4-dimethylcyclobut-2-en-1-yl]-tert-butyl-ethylideneazanium.
What is the SMILES notation for [4-[(E)-but-2-en-2-yl]-1,4-dimethylcyclobut-2-en-1-yl]-tert-butyl-ethylideneazanium?
The canonical SMILES for [4-[(E)-but-2-en-2-yl]-1,4-dimethylcyclobut-2-en-1-yl]-tert-butyl-ethylideneazanium is C/C=[N+](/C(C)(C)C)C1(C)C=CC1(C)/C(C)=C/C.
What is the InChIKey of [4-[(E)-but-2-en-2-yl]-1,4-dimethylcyclobut-2-en-1-yl]-tert-butyl-ethylideneazanium?
The InChIKey is KZKBFFTVIVWILA-RCGCBBHSSA-N. The full InChI is InChI=1S/C16H28N/c1-9-13(3)15(7)11-12-16(15,8)17(10-2)14(4,5)6/h9-12H,1-8H3/q+1/b13-9+,17-10-.
What are the key properties of [4-[(E)-but-2-en-2-yl]-1,4-dimethylcyclobut-2-en-1-yl]-tert-butyl-ethylideneazanium?
[4-[(E)-but-2-en-2-yl]-1,4-dimethylcyclobut-2-en-1-yl]-tert-butyl-ethylideneazanium has a molecular weight of 234.41 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-but-2-en-2-yl]-1,4-dimethylcyclobut-2-en-1-yl]-tert-butyl-ethylideneazanium is sourced from PubChem (CID 170130896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).