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- ChemComp-HQO: 2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: HQO
NameName: 2-heptyl-4-hydroxy quinoline N-oxide / Synonyms: 2-HEPTYL-1-OXY-QUINOLIN-4-OL

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Chemical information

Composition
Formula: C16H21NO2 / Number of atoms: 40 / Formula weight: 259.343 / Formal charge: 0
Others

HQ

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HQO / Replaces: HQ
History
Create componentNov 28, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / DrugBank / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04[O-][n+]2c1ccccc1c(O)cc2CCCCCCC
CACTVS 3.341CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]
OpenEye OEToolkits 1.5.0CCCCCCCc1cc(c2ccccc2[n+]1[O-])O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]
OpenEye OEToolkits 1.5.0CCCCCCCc1cc(c2ccccc2[n+]1[O-])O

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InChI

InChI 1.03InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3

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InChIKey

InChI 1.03NZPACTGCRWDXCJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-heptylquinolin-4-ol 1-oxide
OpenEye OEToolkits 1.5.02-heptyl-1-oxido-quinolin-1-ium-4-ol

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