<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">328706</id>
  <title nil="true"/>
  <common-name>4-[[3-[2-(diethylamino)ethyl]-1h-benzimidazol-3-ium-2-yl]sulfanyl]-n-ethylaniline</common-name>
  <description>4-[[3-[2-(diethylamino)ethyl]-1h-benzimidazol-3-ium-2-yl]sulfanyl]-n-ethylaniline is a compound with the formula C21H29N4S+. It has an average molecular weight of 369.50 g/mol.</description>
  <cas nil="true"/>
  <pubchem-id>21049</pubchem-id>
  <chemical-formula>C21H29N4S+</chemical-formula>
  <weight>369.5</weight>
  <appearance nil="true"/>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity nil="true"/>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2026-08-30T08:42:28Z</created-at>
  <updated-at type="dateTime">2026-08-30T08:42:28Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCNC1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CCN(CC)CC</moldb-smiles>
  <moldb-formula>C21H29N4S+</moldb-formula>
  <moldb-inchi>InChI=1S/C21H28N4S/c1-4-22-17-11-13-18(14-12-17)26-21-23-19-9-7-8-10-20(19)25(21)16-15-24(5-2)6-3/h7-14,22H,4-6,15-16H2,1-3H3/p+1</moldb-inchi>
  <moldb-inchikey>HBTXYWZZZPRCFV-UHFFFAOYSA-O</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">369.2112931</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>5.1</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM324599</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>4-[[3-[2-(diethylamino)ethyl]-1h-benzimidazol-3-ium-2-yl]sulfanyl]-n-ethylaniline</iupac>
  <moldb-polar-surface-area nil="true"/>
  <moldb-refractivity nil="true"/>
  <moldb-polarizability nil="true"/>
  <moldb-rotatable-bond-count nil="true"/>
  <moldb-acceptor-count nil="true"/>
  <moldb-donor-count nil="true"/>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge nil="true"/>
  <moldb-number-of-rings nil="true"/>
  <moldb-alogps-logp nil="true"/>
  <moldb-alogps-logs nil="true"/>
  <moldb-alogps-solubility nil="true"/>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organosulfur compounds</superklass>
  <klass>Thioethers</klass>
  <subklass>Aryl thioethers</subklass>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0279282</sync-id>
  <structure-inchikey>HBTXYWZZZPRCFV-UHFFFAOYSA-O</structure-inchikey>
  <structure-fingerprint>400000000000200008000000009000000000000000011000800000000001000000000020000000000010000000000400000000000000000010000000000000000000000c0000000000000000800000000040000000000000001000000000000000000001000000010000000004000000000010800000000000100000000000000000040000000800000200000000080000000000100000000000001000000000000000000000000020000080000000080000000000000040000000000000000000000000000000000000000100000000100000000000200004200000001000020000000000000000040000000000000000001000000040000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAaAAAAHAAAAIABBgBgAAAAAQMGAGAAAAAC
AgcAaAAAAAMCAQZAKAAAAAMEBkBoAAAAAwMBBkBoAAAAAwMBBkAoAAAAAwQG
QGgAAAADAwEGQGgAAAADAwEQACAAAAACBkAoAAAAAwQHYCoAAAABAwQGQCgA
AAADBAZAaAAAAAMDAQZAaAAAAAMDAQZAaAAAAAMDAQZAaAAAAAMDAQZAKAAA
AAMEB0A4AAAAAwEDBgBgAAAAAgIGAGAAAAACAgcAIAAAAAMGAGAAAAACAgYA
YAAAAAEDBgBgAAAAAgIGAGAAAAABAwsAAQABAgACAyADBGgMBAVoDAUGaAwG
B2gMBwhoDAYJAAkKAAoLaAwLDGgMDA1oDA0OaAwOD2gMDxBoDBARaAwREmgM
CxMAExQAFBUAFRYAFhcAFRgAGBkACANoDBIKaAwRDGgMQgMAAAAGAwgHBgUE
BQsKEhEMBg0ODxARDBcEAAAAAAAAABY=
</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:31:43Z</structure-indexed-at>
</compound>
