About 3-ethylidene-1,2-dimethyl-1-[2-(2-methyl-3-methylidene-2-prop-1-en-2-ylheptyl)-3-propylcyclopropyl]azetidin-1-ium
3-ethylidene-1,2-dimethyl-1-[2-(2-methyl-3-methylidene-2-prop-1-en-2-ylheptyl)-3-propylcyclopropyl]azetidin-1-ium (PubChem CID 123543454) has the molecular formula C25H44N+
and a molecular weight of 358.63 g/mol. Its IUPAC name is 3-ethylidene-1,2-dimethyl-1-[2-(2-methyl-3-methylidene-2-prop-1-en-2-ylheptyl)-3-propylcyclopropyl]azetidin-1-ium.
Molecular Properties
| Compound Name | 3-ethylidene-1,2-dimethyl-1-[2-(2-methyl-3-methylidene-2-prop-1-en-2-ylheptyl)-3-propylcyclopropyl]azetidin-1-ium |
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| PubChem CID | 123543454 |
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| Molecular Formula | C25H44N+ |
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| Molecular Weight | 358.63 g/mol |
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| Exact Mass | 358.35 |
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| IUPAC Name | 3-ethylidene-1,2-dimethyl-1-[2-(2-methyl-3-methylidene-2-prop-1-en-2-ylheptyl)-3-propylcyclopropyl]azetidin-1-ium |
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| SMILES | C=C(C)C(C)(CC1C(CCC)C1[N+]1(C)CC(=CC)C1C)C(=C)CCCC |
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| InChI | InChI=1S/C25H44N/c1-10-13-15-19(6)25(8,18(4)5)16-23-22(14-11-2)24(23)26(9)17-21(12-3)20(26)7/h12,20,22-24H,4,6,10-11,13-17H2,1-3,5,7-9H3/q+1 |
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| InChIKey | KYURKNLQDSTFLA-UHFFFAOYSA-N |
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| XLogP | 6.91 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 358.63 |
| LogP ≤ 5 | 6.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-ethylidene-1,2-dimethyl-1-[2-(2-methyl-3-methylidene-2-prop-1-en-2-ylheptyl)-3-propylcyclopropyl]azetidin-1-ium?
The IUPAC name of 3-ethylidene-1,2-dimethyl-1-[2-(2-methyl-3-methylidene-2-prop-1-en-2-ylheptyl)-3-propylcyclopropyl]azetidin-1-ium (CID 123543454) is 3-ethylidene-1,2-dimethyl-1-[2-(2-methyl-3-methylidene-2-prop-1-en-2-ylheptyl)-3-propylcyclopropyl]azetidin-1-ium.
What is the SMILES notation for 3-ethylidene-1,2-dimethyl-1-[2-(2-methyl-3-methylidene-2-prop-1-en-2-ylheptyl)-3-propylcyclopropyl]azetidin-1-ium?
The canonical SMILES for 3-ethylidene-1,2-dimethyl-1-[2-(2-methyl-3-methylidene-2-prop-1-en-2-ylheptyl)-3-propylcyclopropyl]azetidin-1-ium is C=C(C)C(C)(CC1C(CCC)C1[N+]1(C)CC(=CC)C1C)C(=C)CCCC.
What is the InChIKey of 3-ethylidene-1,2-dimethyl-1-[2-(2-methyl-3-methylidene-2-prop-1-en-2-ylheptyl)-3-propylcyclopropyl]azetidin-1-ium?
The InChIKey is KYURKNLQDSTFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N/c1-10-13-15-19(6)25(8,18(4)5)16-23-22(14-11-2)24(23)26(9)17-21(12-3)20(26)7/h12,20,22-24H,4,6,10-11,13-17H2,1-3,5,7-9H3/q+1.
What are the key properties of 3-ethylidene-1,2-dimethyl-1-[2-(2-methyl-3-methylidene-2-prop-1-en-2-ylheptyl)-3-propylcyclopropyl]azetidin-1-ium?
3-ethylidene-1,2-dimethyl-1-[2-(2-methyl-3-methylidene-2-prop-1-en-2-ylheptyl)-3-propylcyclopropyl]azetidin-1-ium has a molecular weight of 358.63 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidene-1,2-dimethyl-1-[2-(2-methyl-3-methylidene-2-prop-1-en-2-ylheptyl)-3-propylcyclopropyl]azetidin-1-ium is sourced from PubChem (CID 123543454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).