Consensus flow list

5-amino-[2s-di(methylphenyl)amino]-1,6-diphenyl-4z-hexen-3-one

fo-f13996db5c0f5c87

Identity

Type
Neutral molecule
CAS
156732-13-7
EC
423-090-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 5-amino-[2s-di(methylphenyl)amino]-1,6-diphenyl-4z-hexen-3-one

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

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string IVYLNCUETJNNJU-HKBQPEDESA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C32H32N2O/c33-30(21-26-13-5-1-6-14-26)23-32(35)31(22-27-15-7-2-8-16-27)34(24-28-17-9-3-10-18-28)25-29-19-11-4-12-20-29/h1-20,23,31H,21-22,24-25,33H2/t31-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string NC(=CC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
IUPAC name chemrof:IUPAC_name (2S)-5-Amino-2-[bis(phenylmethyl)amino]-1,6-diphenyl-4-hexen-3-one
Molecular formula chemrof:molecular_formula C32H32N2O
Molecular mass chemrof:molecular_mass 460.621
Monoisotopic mass chemrof:monoisotopic_mass 460.251464
SMILES string chemrof:smiles_string NC(=CC(=O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1

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=156732-13-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.102.166 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90935519 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/57370196 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
7c23ee1f-8227-4994-a430-d2a04b750e9c Environmental → Air → Aircraft cruise height EF 3.1 kg 2
54a5d33d-67a2-4c76-a566-481442659c3d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1bf4b36e-44eb-4d80-96d9-3440afc29adf Environmental → Air → Indoor EF 3.1 kg 2
2a974473-365a-4879-bd96-50fe429bbaec Environmental → Air → Long-term EF 3.1 kg 0
4119f302-8025-45fc-aa5b-dd216cde0a78 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
c4350e4d-3b4e-412b-b2ff-2fe494983694 Environmental → Air → Unknown EF 3.1 kg 2
286b3ad0-b430-4297-8fe9-205b621d5da4 Environmental → Ground → Agricultural EF 3.1 kg 2
8e27a1d2-6dc6-4c3e-b222-e1ff1764412a Environmental → Ground → Non-agricultural EF 3.1 kg 2
47f136ad-b6ea-4153-9c07-4e14be199395 Environmental → Ground → Unknown EF 3.1 kg 2
fca25c7e-e9e2-46a6-9955-179e75b15e59 Environmental → Water → Long-term EF 3.1 kg 0
e1981b2e-bd6b-4a4f-b3ef-cb3ebd99f6b0 Environmental → Water → Ocean EF 3.1 kg 2
5b34c868-cbcb-4e4e-88bb-c077e1f5677d Environmental → Water → Surface water EF 3.1 kg 2
029b7294-ddf9-4e5a-955e-1a26ec9a5680 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-f13996db5c0f5c87",
  "prefLabel": [
    {
      "@value": "5-amino-[2s-di(methylphenyl)amino]-1,6-diphenyl-4z-hexen-3-one",
      "@language": "en",
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    }
  ],
  "altLabel": [
    {
      "@value": "(2S)-5-Amino-2-(dibenzylamino)-1,6-diphenylhex-4-en-3-one",
      "@language": "en",
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    },
    {
      "@value": "(2S)-5-Amino-2-[bis(phenylmethyl)amino]-1,6-diphenyl-4-hexen-3-one",
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      }
    },
    {
      "@value": "(S)-2-Amino-5-(N,N-dibenzylamino)-4-oxo-1,6-diphenylhex-2-ene",
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    },
    {
      "@value": "4-Hexen-3-one, 5-amino-2-[bis(phenylmethyl)amino]-1,6-diphenyl-, (2S)-",
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}

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