About [1,4-dimethyl-4-(4-methylpenta-1,3-dien-2-yl)cyclobut-2-en-1-yl]-ethenyl-methylideneazanium
[1,4-dimethyl-4-(4-methylpenta-1,3-dien-2-yl)cyclobut-2-en-1-yl]-ethenyl-methylideneazanium (PubChem CID 170294200) has the molecular formula C15H22N+
and a molecular weight of 216.35 g/mol. Its IUPAC name is [1,4-dimethyl-4-(4-methylpenta-1,3-dien-2-yl)cyclobut-2-en-1-yl]-ethenyl-methylideneazanium.
Molecular Properties
| Compound Name | [1,4-dimethyl-4-(4-methylpenta-1,3-dien-2-yl)cyclobut-2-en-1-yl]-ethenyl-methylideneazanium |
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| PubChem CID | 170294200 |
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| Molecular Formula | C15H22N+ |
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| Molecular Weight | 216.35 g/mol |
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| Exact Mass | 216.17 |
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| IUPAC Name | [1,4-dimethyl-4-(4-methylpenta-1,3-dien-2-yl)cyclobut-2-en-1-yl]-ethenyl-methylideneazanium |
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| SMILES | C=C[N+](=C)C1(C)C=CC1(C)C(=C)C=C(C)C |
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| InChI | InChI=1S/C15H22N/c1-8-16(7)15(6)10-9-14(15,5)13(4)11-12(2)3/h8-11H,1,4,7H2,2-3,5-6H3/q+1 |
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| InChIKey | XJPBUJJLRFOUBT-UHFFFAOYSA-N |
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| XLogP | 3.70 |
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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 | 4 |
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| Heavy Atoms | 16 |
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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 | 216.35 |
| LogP ≤ 5 | 3.70 |
| 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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1,4-dimethyl-4-(4-methylpenta-1,3-dien-2-yl)cyclobut-2-en-1-yl]-ethenyl-methylideneazanium?
The IUPAC name of [1,4-dimethyl-4-(4-methylpenta-1,3-dien-2-yl)cyclobut-2-en-1-yl]-ethenyl-methylideneazanium (CID 170294200) is [1,4-dimethyl-4-(4-methylpenta-1,3-dien-2-yl)cyclobut-2-en-1-yl]-ethenyl-methylideneazanium.
What is the SMILES notation for [1,4-dimethyl-4-(4-methylpenta-1,3-dien-2-yl)cyclobut-2-en-1-yl]-ethenyl-methylideneazanium?
The canonical SMILES for [1,4-dimethyl-4-(4-methylpenta-1,3-dien-2-yl)cyclobut-2-en-1-yl]-ethenyl-methylideneazanium is C=C[N+](=C)C1(C)C=CC1(C)C(=C)C=C(C)C.
What is the InChIKey of [1,4-dimethyl-4-(4-methylpenta-1,3-dien-2-yl)cyclobut-2-en-1-yl]-ethenyl-methylideneazanium?
The InChIKey is XJPBUJJLRFOUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N/c1-8-16(7)15(6)10-9-14(15,5)13(4)11-12(2)3/h8-11H,1,4,7H2,2-3,5-6H3/q+1.
What are the key properties of [1,4-dimethyl-4-(4-methylpenta-1,3-dien-2-yl)cyclobut-2-en-1-yl]-ethenyl-methylideneazanium?
[1,4-dimethyl-4-(4-methylpenta-1,3-dien-2-yl)cyclobut-2-en-1-yl]-ethenyl-methylideneazanium has a molecular weight of 216.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-dimethyl-4-(4-methylpenta-1,3-dien-2-yl)cyclobut-2-en-1-yl]-ethenyl-methylideneazanium is sourced from PubChem (CID 170294200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).