Consensus flow list

1,5-bis[1,2-bis(ethoxycarbonyl)ethylamino]-2-methylpentane

fo-4a77ddbf7f9cf6b8

Identity

Type
NeutralMolecule
CAS
168253-59-6
EC
433-260-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 1,5-bis[1,2-bis(ethoxycarbonyl)ethylamino]-2-methylpentane

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string IIXYXWPAODWTJR-FQECFTEESA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C22H40N2O8/c1-6-29-19(25)13-17(21(27)31-8-3)23-12-10-11-16(5)15-24-18(22(28)32-9-4)14-20(26)30-7-2/h16-18,23-24H,6-15H2,1-5H3/t16?,17-,18-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CCOC(=O)C[C@H](NCCCC(C)CN[C@@H](CC(=O)OCC)C(=O)OCC)C(=O)OCC
IUPAC name chemrof:IUPAC_name 1,1′,4,4′-Tetraethyl N,N′-(2-methyl-1,5-pentanediyl)bis[aspartate]
Molecular formula chemrof:molecular_formula C22H40N2O8
Molecular mass chemrof:molecular_mass 460.568
Monoisotopic mass chemrof:monoisotopic_mass 460.278466
SMILES string chemrof:smiles_string CCOC(=O)CC(NCCCC(C)CNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC

Known URLs

4

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=168253-59-6 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID50870098 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/59677930 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82855063 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
5c15b076-b489-4064-b6a2-07b5d732b753 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
cde56613-65c7-40d6-b3ef-e111bbd604c7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
7699e9bf-95af-494a-a7fa-dc4548707e20 Environmental → Air → Indoor EF 3.1 kg 4
7ce4ea52-2f1a-4d0c-8a0b-681d59885a91 Environmental → Air → Long-term EF 3.1 kg 0
1e964214-c79a-4f01-9ddf-6c5090eb0722 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
c8fbc02c-83e8-4e50-8b73-ec5fd9325caf Environmental → Air → Unknown EF 3.1 kg 4
4e44be4b-8e02-4178-8799-f385952df2ef Environmental → Ground → Agricultural EF 3.1 kg 4
3263bd21-735a-42ca-bfd2-4f940ad36ef0 Environmental → Ground → Non-agricultural EF 3.1 kg 4
de1242fb-8c6c-4b20-9df0-1faa159c37d0 Environmental → Ground → Unknown EF 3.1 kg 4
14ebbe68-d4ff-4bfe-a75a-e846269c23d4 Environmental → Water → Long-term EF 3.1 kg 0
1c9bfde7-b283-4d65-ad81-2af38fdc6114 Environmental → Water → Ocean EF 3.1 kg 4
da8d274a-28ed-4523-a84b-44ee471c98e6 Environmental → Water → Surface water EF 3.1 kg 4
be41bd25-1565-49a5-a3f9-89d2d970bb9c 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 
{
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  "altLabel": [
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    },
    {
      "@value": "Aspartic acid, N,N′-(2-methyl-1,5-pentanediyl)bis-, 1,1′,4,4′-tetraethyl ester",
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}

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