Consensus flow list

1-({3-[(2-hydroxypropyl)[(9e)-octadec-9-en-1-yl]amino]propyl}amino)propan-2-ol

fo-3ecaadc1ca5a8432

Identity

Type
NeutralMolecule
CAS
68603-75-8
EC
614-637-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
52 across every transformer

Structure

Structure diagram for 1-({3-[(2-hydroxypropyl)[(9e)-octadec-9-en-1-yl]amino]propyl}amino)propan-2-ol

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

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VZMOYCHLBDTJQI-VAWYXSNFSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C27H56N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29(25-27(3)31)23-20-21-28-24-26(2)30/h11-12,26-28,30-31H,4-10,13-25H2,1-3H3/b12-11+
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCCCCC/C=C/CCCCCCCCN(CCCNCC(C)O)CC(C)O
IUPAC name chemrof:IUPAC_name 1-({3-[(2-hydroxypropyl)[(9e)-octadec-9-en-1-yl]amino]propyl}amino)propan-2-ol
Molecular formula chemrof:molecular_formula C27H56N2O2
Molecular mass chemrof:molecular_mass 440.757
Monoisotopic mass chemrof:monoisotopic_mass 440.434179
SMILES string chemrof:smiles_string CCCCCCCCC=CCCCCCCCCN(CCCNCC(C)O)CC(C)O

Known URLs

1

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=68603-75-8 enrich_references.consensus_cas_link

Elementary flows

13
Flow Context Source Unit CFs
9d5400d9-0618-4e03-be7d-86d60478565e Environmental → Air → Aircraft cruise height EF 3.1 kg 4
dccd6eb9-3a12-4206-a241-a4fdeaf8ea39 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
df45f6db-4e0b-4269-abd4-f7935682919d Environmental → Air → Indoor EF 3.1 kg 4
c93ef124-9d10-4aca-a847-895215741ec7 Environmental → Air → Long-term EF 3.1 kg 0
8434752f-ba9a-4eea-8784-9f6113f91c29 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
a4832a08-4a5f-4f9e-b299-05cd76b4a885 Environmental → Air → Unknown EF 3.1 kg 4
e49e91fe-492c-43f2-9799-b2f2062b5b61 Environmental → Ground → Agricultural EF 3.1 kg 4
b7be0133-455a-4d1b-adaa-29161363a187 Environmental → Ground → Non-agricultural EF 3.1 kg 4
24d2a1e9-facc-4afd-9bb0-0630d3604c17 Environmental → Ground → Unknown EF 3.1 kg 4
5ef3892e-a2fa-47f7-8760-fd224247dd7c Environmental → Water → Long-term EF 3.1 kg 0
ef88e223-e655-45c6-8c57-b632bfd04a58 Environmental → Water → Ocean EF 3.1 kg 4
025e37f7-b7bc-477e-a0fd-eb8d94a0c84f Environmental → Water → Surface water EF 3.1 kg 4
ef8ba512-ddbf-46a7-816f-31776f5794d8 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (52 changes)

Open the changes page

Full record

Flow object JSON 
{
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    {
      "@value": "1-({3-[(2-hydroxypropyl)[(9e)-octadec-9-en-1-yl]amino]propyl}amino)propan-2-ol",
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  ],
  "altLabel": [
    {
      "@value": "Amines, N-tallow alkyltrimethylenedi-, propoxylated",
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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