Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 03:17:23 UTC |
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Update Date | 2016-11-09 01:14:08 UTC |
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Accession Number | CHEM010144 |
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Identification |
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Common Name | Carbamic acid, N,N'-1,6-hexanediylbis-, C,C'-bis[2-[2-(1-ethylpentyl)-3-o xazolidinyl]ethyl] ester |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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N-{6-[({2-[2-(heptan-3-yl)-1,3-oxazolidin-3-yl]ethoxy}(hydroxy)methylidene)amino]hexyl}{2-[2-(heptan-3-yl)-1,3-oxazolidin-3-yl]ethoxy}carboximidate | Generator |
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Chemical Formula | C32H62N4O6 |
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Average Molecular Mass | 598.870 g/mol |
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Monoisotopic Mass | 598.467 g/mol |
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CAS Registry Number | 140921-24-0 |
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IUPAC Name | N-{6-[({2-[2-(heptan-3-yl)-1,3-oxazolidin-3-yl]ethoxy}(hydroxy)methylidene)amino]hexyl}{2-[2-(heptan-3-yl)-1,3-oxazolidin-3-yl]ethoxy}carboximidic acid |
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Traditional Name | N-{6-[({2-[2-(heptan-3-yl)-1,3-oxazolidin-3-yl]ethoxy}(hydroxy)methylidene)amino]hexyl}{2-[2-(heptan-3-yl)-1,3-oxazolidin-3-yl]ethoxy}carboximidic acid |
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SMILES | CCCCC(CC)C1OCCN1CCOC(O)=NCCCCCCN=C(O)OCCN1CCOC1C(CC)CCCC |
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InChI Identifier | InChI=1S/C32H62N4O6/c1-5-9-15-27(7-3)29-35(19-23-39-29)21-25-41-31(37)33-17-13-11-12-14-18-34-32(38)42-26-22-36-20-24-40-30(36)28(8-4)16-10-6-2/h27-30H,5-26H2,1-4H3,(H,33,37)(H,34,38) |
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InChI Key | GLHIIWCTJKBGGM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azolidines |
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Sub Class | Oxazolidines |
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Direct Parent | Oxazolidines |
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Alternative Parents | |
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Substituents | - Carbamic acid ester
- Oxazolidine
- Carbonic acid derivative
- Hemiaminal
- Oxacycle
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052b-0319150000-36fe27014d51dda87c2b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052b-2914000000-8462b957f4c5871ca922 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dj-4902000000-7e7486066012e80a5edc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-053s-1769030000-3bd5ad128d491e507f6e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052f-9585010000-3a5d6f8dee50516fe2f4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a7j-6985000000-28714d4a797646aab012 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 14993651 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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