Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 14:32:34 UTC |
---|
Update Date | 2021-09-26 23:09:30 UTC |
---|
HMDB ID | HMDB0255016 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | N-Acetyl-1,6-diaminohexane |
---|
Description | N-(6-aminohexyl)ethanimidic acid belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. Based on a literature review very few articles have been published on N-(6-aminohexyl)ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-acetyl-1,6-diaminohexane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Acetyl-1,6-diaminohexane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | InChI=1S/C8H18N2O/c1-8(11)10-7-5-3-2-4-6-9/h2-7,9H2,1H3,(H,10,11) |
---|
Synonyms | Value | Source |
---|
N-(6-Aminohexyl)ethanimidate | Generator | N-Acetyl-1,6-hexanediamine | MeSH |
|
---|
Chemical Formula | C8H18N2O |
---|
Average Molecular Weight | 158.245 |
---|
Monoisotopic Molecular Weight | 158.141913208 |
---|
IUPAC Name | N-(6-aminohexyl)acetamide |
---|
Traditional Name | N-(6-aminohexyl)acetamide |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)NCCCCCCN |
---|
InChI Identifier | InChI=1S/C8H18N2O/c1-8(11)10-7-5-3-2-4-6-9/h2-7,9H2,1H3,(H,10,11) |
---|
InChI Key | WRJPJZTWQTUPQK-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Carboxylic acid derivatives |
---|
Direct Parent | Acetamides |
---|
Alternative Parents | |
---|
Substituents | - Acetamide
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Carbonyl group
- Amine
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
N-Acetyl-1,6-diaminohexane,1TMS,isomer #1 | CC(=O)NCCCCCCN[Si](C)(C)C | 1699.5 | Semi standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,1TMS,isomer #1 | CC(=O)NCCCCCCN[Si](C)(C)C | 1655.4 | Standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,1TMS,isomer #1 | CC(=O)NCCCCCCN[Si](C)(C)C | 2200.4 | Standard polar | 33892256 | N-Acetyl-1,6-diaminohexane,1TMS,isomer #2 | CC(=O)N(CCCCCCN)[Si](C)(C)C | 1569.4 | Semi standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,1TMS,isomer #2 | CC(=O)N(CCCCCCN)[Si](C)(C)C | 1644.2 | Standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,1TMS,isomer #2 | CC(=O)N(CCCCCCN)[Si](C)(C)C | 2406.7 | Standard polar | 33892256 | N-Acetyl-1,6-diaminohexane,2TMS,isomer #1 | CC(=O)N(CCCCCCN[Si](C)(C)C)[Si](C)(C)C | 1673.2 | Semi standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,2TMS,isomer #1 | CC(=O)N(CCCCCCN[Si](C)(C)C)[Si](C)(C)C | 1860.4 | Standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,2TMS,isomer #1 | CC(=O)N(CCCCCCN[Si](C)(C)C)[Si](C)(C)C | 1862.7 | Standard polar | 33892256 | N-Acetyl-1,6-diaminohexane,2TMS,isomer #2 | CC(=O)NCCCCCCN([Si](C)(C)C)[Si](C)(C)C | 1929.7 | Semi standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,2TMS,isomer #2 | CC(=O)NCCCCCCN([Si](C)(C)C)[Si](C)(C)C | 1858.5 | Standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,2TMS,isomer #2 | CC(=O)NCCCCCCN([Si](C)(C)C)[Si](C)(C)C | 2080.1 | Standard polar | 33892256 | N-Acetyl-1,6-diaminohexane,3TMS,isomer #1 | CC(=O)N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 1896.6 | Semi standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,3TMS,isomer #1 | CC(=O)N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2012.2 | Standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,3TMS,isomer #1 | CC(=O)N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 1853.0 | Standard polar | 33892256 | N-Acetyl-1,6-diaminohexane,1TBDMS,isomer #1 | CC(=O)NCCCCCCN[Si](C)(C)C(C)(C)C | 1953.3 | Semi standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,1TBDMS,isomer #1 | CC(=O)NCCCCCCN[Si](C)(C)C(C)(C)C | 1867.7 | Standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,1TBDMS,isomer #1 | CC(=O)NCCCCCCN[Si](C)(C)C(C)(C)C | 2228.3 | Standard polar | 33892256 | N-Acetyl-1,6-diaminohexane,1TBDMS,isomer #2 | CC(=O)N(CCCCCCN)[Si](C)(C)C(C)(C)C | 1786.8 | Semi standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,1TBDMS,isomer #2 | CC(=O)N(CCCCCCN)[Si](C)(C)C(C)(C)C | 1849.4 | Standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,1TBDMS,isomer #2 | CC(=O)N(CCCCCCN)[Si](C)(C)C(C)(C)C | 2415.4 | Standard polar | 33892256 | N-Acetyl-1,6-diaminohexane,2TBDMS,isomer #1 | CC(=O)N(CCCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2164.3 | Semi standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,2TBDMS,isomer #1 | CC(=O)N(CCCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2247.5 | Standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,2TBDMS,isomer #1 | CC(=O)N(CCCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2083.6 | Standard polar | 33892256 | N-Acetyl-1,6-diaminohexane,2TBDMS,isomer #2 | CC(=O)NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2364.6 | Semi standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,2TBDMS,isomer #2 | CC(=O)NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2263.4 | Standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,2TBDMS,isomer #2 | CC(=O)NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2177.6 | Standard polar | 33892256 | N-Acetyl-1,6-diaminohexane,3TBDMS,isomer #1 | CC(=O)N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2531.2 | Semi standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,3TBDMS,isomer #1 | CC(=O)N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2560.8 | Standard non polar | 33892256 | N-Acetyl-1,6-diaminohexane,3TBDMS,isomer #1 | CC(=O)N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2196.0 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - N-Acetyl-1,6-diaminohexane GC-MS (Non-derivatized) - 70eV, Positive | splash10-001l-9100000000-57dc4f4ae6cd4f8b3f14 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Acetyl-1,6-diaminohexane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
|
---|