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Home> Encyclopedia > Hot Product Listed 5   > 5,9-Metheno-9H-pyrrolo[3,2-b][1,5,8]oxadiazacyclopentadecine-13,16(1H,12H)-dione,1-[2-(dimethylamino...
135733-30-1 structure

5,9-Metheno-9H-pyrrolo[3,2-b][1,5,8]oxadiazacyclopentadecine-13,16(1H,12H)-dione,1-[2-(dimethylamino)-1-oxo-3-phenylpropyl]-2,3,3a,14,15,16a-hexahydro-8-hydroxy-14-(1-methylpropyl)-(9CI)

Iupac Name:(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanol
CAS No.:135733-30-1
Molecular Weight:192.174
Molecular Formula:C21H20O8 (isomer)
Names and Identifiers
Synonyms

Daechuine S26

Inchi
InChI=1S/C9H8N2O3/c12-6-8-9(10-14-11(8)13)7-4-2-1-3-5-7/h1-5,12H,6H2
InChkey
HSQJNPRERPSLPB-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C=C1)C2=NO[N+](=C2CO)[O-]
Properties
Density
2.28
Boiling Point
433.7°C at 760 mmHg
Flash Point
383.8°C
Computational chemical data
  • Molecular Weight:192.174g/mol
  • Molecular Formula:C21H20O8
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.5
  • Exact Mass:192.053
  • Monoisotopic Mass:192.053
  • Complexity:185
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Heavy Atom Count:14
  • 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
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