N-[poly(substituted)methylene]-n-ethyl Ethaneaminium Salt
fo-7b6a46638153c40b
Identity
- Type
- Chemical salt
- CAS
- 69082-76-4
- EC
- 482-110-2
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
Alternative labels
3- Ethanaminium, N-[bis(diethylamino)methylene]-N-ethyl-, chloride
- Ethanaminium, N-[bis(diethylamino)methylene]-N-ethyl-, chloride (1:1)
- Hexaethylguanidinium chloride
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | LYWKAJZTPLXHEM-UHFFFAOYSA-M |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C13H30N3.ClH/c1-7-14(8-2)13(15(9-3)10-4)16(11-5)12-6;/h7-12H2,1-6H3;1H/q+1;/p-1 |
| IUPAC name chemrof:IUPAC_name | Ethanaminium, N-[bis(diethylamino)methylene]-N-ethyl-, chloride |
| Molecular formula chemrof:molecular_formula | C13H30ClN3 |
| Molecular mass chemrof:molecular_mass | 263.857 |
| Monoisotopic mass chemrof:monoisotopic_mass | 263.212826 |
| SMILES string chemrof:smiles_string | CCN(CC)C(N(CC)CC)=[N+](CC)CC.[Cl-] |
Known URLs
6Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=69082-76-4 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.105.365 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.133.098 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID10887647 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/9795249 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q82866867 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 4bd0810a-64ef-4793-911d-491834db6dc9 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 89130a20-ab1b-427c-a47e-82f038868f06 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| e6e27a92-93f4-4821-bd98-547eafe06499 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 7c84f539-e429-4039-aae2-7c4084e195d0 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 3cfa4b72-78c3-4f8e-8afe-5e815c1407a1 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| fa7e9c74-1c4a-4e33-85d9-172a4e4d87ab | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| c2f77248-631c-4c98-8417-908342cf5c1d | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| eef0d335-97ea-4136-b645-45a058da39f4 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 458bcb32-af69-4967-82a6-00e4bf38faac | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 837f5804-f013-499b-82cc-d36ed489435f | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| b9e1b2db-4873-450f-bd1a-fb34c7b03adc | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 8a90a358-1d15-4179-a663-456e0972ef37 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| c4c3faf1-f3af-4f88-bf88-0506ffde5018 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
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- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
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