About (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-(2-cyanoethyl)-ethylazanium
(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-(2-cyanoethyl)-ethylazanium (PubChem CID 91334707) has the molecular formula C21H31N2O6+
and a molecular weight of 407.49 g/mol. Its IUPAC name is (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-(2-cyanoethyl)-ethylazanium.
Molecular Properties
| Compound Name | (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-(2-cyanoethyl)-ethylazanium |
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| PubChem CID | 91334707 |
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| Molecular Formula | C21H31N2O6+ |
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| Molecular Weight | 407.49 g/mol |
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| Exact Mass | 407.22 |
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| IUPAC Name | (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-(2-cyanoethyl)-ethylazanium |
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| SMILES | CC[N+](CCC#N)(CCC1(C(=O)O)CC2CCC1O2)C1(C(=O)O)CC2CCC1O2 |
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| InChI | InChI=1S/C21H30N2O6/c1-2-23(10-3-9-22,21(19(26)27)13-15-5-7-17(21)29-15)11-8-20(18(24)25)12-14-4-6-16(20)28-14/h14-17H,2-8,10-13H2,1H3,(H-,24,25,26,27)/p+1 |
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| InChIKey | VPUXCYUQQZJULB-UHFFFAOYSA-O |
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| XLogP | 1.92 |
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| TPSA | 116.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 29 |
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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 | 407.49 |
| LogP ≤ 5 | 1.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Analyze (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-(2-cyanoethyl)-ethylazanium with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-(2-cyanoethyl)-ethylazanium?
The IUPAC name of (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-(2-cyanoethyl)-ethylazanium (CID 91334707) is (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-(2-cyanoethyl)-ethylazanium.
What is the SMILES notation for (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-(2-cyanoethyl)-ethylazanium?
The canonical SMILES for (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-(2-cyanoethyl)-ethylazanium is CC[N+](CCC#N)(CCC1(C(=O)O)CC2CCC1O2)C1(C(=O)O)CC2CCC1O2.
What is the InChIKey of (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-(2-cyanoethyl)-ethylazanium?
The InChIKey is VPUXCYUQQZJULB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30N2O6/c1-2-23(10-3-9-22,21(19(26)27)13-15-5-7-17(21)29-15)11-8-20(18(24)25)12-14-4-6-16(20)28-14/h14-17H,2-8,10-13H2,1H3,(H-,24,25,26,27)/p+1.
What are the key properties of (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-(2-cyanoethyl)-ethylazanium?
(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-(2-cyanoethyl)-ethylazanium has a molecular weight of 407.49 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-(2-cyanoethyl)-ethylazanium is sourced from PubChem (CID 91334707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).