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Home> Hot Product Listed I   > Isoquinolinium,1-(4,5-dimethyl-2-oxazolyl)-3,4-dihydro-6,7-dimethoxy-2-methyl-, iodide (1:1)
1261980-21-5 structure

Isoquinolinium,1-(4,5-dimethyl-2-oxazolyl)-3,4-dihydro-6,7-dimethoxy-2-methyl-, iodide (1:1)

Iupac Name:3-methoxy-5-[3-(methylcarbamoyl)phenyl]benzoic acid
CAS No.:1261980-21-5
Molecular Weight:285.299g/mol
Molecular Formula:C21H36FEN3S6 (isomer)
Names and Identifiers
Synonyms

IQ-MY 014 Isoquinolinium,1-(4,5-dimethyl-2-oxazolyl)-3,4-dihydro-6,7-dimethoxy-2-methyl-, iodide (9CI)

Inchi
InChI=1S/C16H15NO4/c1-17-15(18)11-5-3-4-10(6-11)12-7-13(16(19)20)9-14(8-12)21-2/h3-9H,1-2H3,(H,17,18)(H,19,20)
InChkey
YKYXVOUOBQLXNF-UHFFFAOYSA-N
Canonical Smiles
CNC(=O)C1=CC=CC(=C1)C2=CC(=CC(=C2)OC)C(=O)O
Computational chemical data
  • Molecular Weight:285.299g/molg/mol
  • Molecular Formula:C21H36FEN3S6
  • Compound Is Canonicalized:True
  • Exact Mass:285.1
  • Monoisotopic Mass:285.1
  • Complexity:385
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:75.6A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADASBmAYyDoLABgCI AiHSGACCCAAkIAAIiIEODMgMJjKEtRuEcShkwhEIuYfayPCOgAADAAAAAAAAAAYAAAAAAAAAAAAA AA==
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