Consensus flow list

3-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)-n-[2-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)ethyl]-n,n-dimethylpropan-1-aminium Chloride

fo-7f880305a0c38460

Identity

Type
Chemical salt
CAS
78181-99-4
EC
278-859-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)-n-[2-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)ethyl]-n,n-dimethylpropan-1-aminium Chloride

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DLNMMVNCTSAPOW-UHFFFAOYSA-M
InChI2D string chemrof:inchi2d_string InChI=1S/C35H46N5O4.ClH/c1-7-38(8-2)32-16-12-28(13-17-32)24-30(26-36)34(41)43-22-11-20-40(5,6)21-23-44-35(42)31(27-37)25-29-14-18-33(19-15-29)39(9-3)10-4;/h12-19,24-25H,7-11,20-23H2,1-6H3;1H/q+1;/p-1
IUPAC name chemrof:IUPAC_name 1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]-N-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]ethyl]-N,N-dimethyl-, chloride (1:1)
Molecular formula chemrof:molecular_formula C35H46ClN5O4
Molecular mass chemrof:molecular_mass 636.237
Monoisotopic mass chemrof:monoisotopic_mass 635.323833
SMILES string chemrof:smiles_string CCN(CC)c1ccc(C=C(C#N)C(=O)OCCC[N+](C)(C)CCOC(=O)C(C#N)=Cc2ccc(N(CC)CC)cc2)cc1.[Cl-]

Known URLs

5

Where 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=78181-99-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.071.670 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID30888535 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/166502 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82868182 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3ee27142-0ed7-48df-ac22-539e5423e96d Environmental → Air → Aircraft cruise height EF 3.1 kg 4
71cc9d1a-13e6-4047-b273-38f78bb0eb3e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
2f218bfd-da36-4bf7-a6ad-8869e39df4ce Environmental → Air → Indoor EF 3.1 kg 4
2ceacfe7-0b75-4161-954c-123499b3c9d1 Environmental → Air → Long-term EF 3.1 kg 0
c6872101-301d-4330-9376-928e035f03d0 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
2fc6136d-bcfe-413f-aa32-6217ee55f9fc Environmental → Air → Unknown EF 3.1 kg 4
47427866-01da-4d8a-be3f-a90386033d14 Environmental → Ground → Agricultural EF 3.1 kg 4
8a500377-6f4b-440f-b795-6d35a0db8a13 Environmental → Ground → Non-agricultural EF 3.1 kg 4
650b6d3c-29d0-4d8e-8fb5-b0e9b2d59890 Environmental → Ground → Unknown EF 3.1 kg 4
2a3dae32-85c5-40c2-9e8b-2c8740136ce0 Environmental → Water → Long-term EF 3.1 kg 0
16547afd-2d5c-400c-8883-4948aa9baa23 Environmental → Water → Ocean EF 3.1 kg 4
e2e5ab88-570a-44fa-bd2c-76e07444b9fc Environmental → Water → Surface water EF 3.1 kg 4
e7aedc1c-a867-47af-906d-28b71cf9cc3a Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-7f880305a0c38460",
  "prefLabel": [
    {
      "@value": "3-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)-n-[2-({2-cyano-3-[4-(diethylamino)phenyl]acryloyl}oxy)ethyl]-n,n-dimethylpropan-1-aminium Chloride",
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  "altLabel": [
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    },
    {
      "@value": "1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]-N-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]ethyl]-N,N-dimethyl-, chloride",
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}

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