Consensus flow list

6'-methoxycinchonan-9-ol Dihydrochloride

fo-e6665343f9b4ed97

Identity

Type
Molecular complex
CAS
60-93-5
EC
200-493-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 6'-methoxycinchonan-9-ol Dihydrochloride

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 NNKXWRRDHYTHFP-HZQSTTLBSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H24N2O2.2ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2*1H, InChI=1S/C20H24N2O2.2ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2*1H/t13-,14-,19-,20+;;/m0../s1
Isomeric SMILES string chemrof:isomeric_smiles_string COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.Cl.Cl
IUPAC name chemrof:IUPAC_name (R)-(6-methoxy-4-quinolyl)-[(2S,4S,5R)-5-vinylquinuclidin-2-yl]methanol;dihydrochloride, (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol;dihydrochloride, (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrochloride
Molecular formula chemrof:molecular_formula C20H26Cl2N2O2
Molecular mass chemrof:molecular_mass 397.346
Monoisotopic mass chemrof:monoisotopic_mass 396.137133
SMILES string chemrof:smiles_string C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.Cl.Cl

Known URLs

8

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=60-93-5 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.449 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00975421 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2146088 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8C3EMH7D9X enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C218250 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/91429 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27270167 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
8b9eb0c4-a950-4d16-b271-d0b0ee363642 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
d10593ef-a931-42e5-abd0-d7a6e2ae8c58 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a9fb2b01-d9f6-450d-924c-8914abed52b0 Environmental → Air → Indoor EF 3.1 kg 2
bd0e61ea-8001-4889-bd2c-e31fc60232d2 Environmental → Air → Long-term EF 3.1 kg 0
5bbdeab7-516b-4903-833f-f928cf27a94c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
8e4a17b8-b22b-4c6b-ac69-a499a45d9d90 Environmental → Air → Unknown EF 3.1 kg 2
4cbf3dbc-b195-4b00-be34-294a7467b2c2 Environmental → Ground → Agricultural EF 3.1 kg 2
83723965-0211-4e58-8c65-8cdca5584118 Environmental → Ground → Non-agricultural EF 3.1 kg 2
34a9d581-60d6-4845-a1cf-9e72628858b0 Environmental → Ground → Unknown EF 3.1 kg 2
caf386d2-f82f-4dfc-b9be-f7c85aa50fa6 Environmental → Water → Long-term EF 3.1 kg 0
a55c6f21-50fe-4dfd-88f4-5531fb7ea920 Environmental → Water → Ocean EF 3.1 kg 2
a92058bd-ebcb-43d5-b6c1-5cd087282fc4 Environmental → Water → Surface water EF 3.1 kg 2
21cefb51-f5f0-4383-ba30-81e970574180 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 
{
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}

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