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Home> Hot Product Listed P   > Pyrrolidinium,1-(3-methoxy-3-oxopropyl)-1-methyl-, iodide (1:1)
802855-66-9 structure

Pyrrolidinium,1-(3-methoxy-3-oxopropyl)-1-methyl-, iodide (1:1)

Iupac Name:1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one
CAS No.:802855-66-9
EINECS(EC#): 302-096-2
Molecular Weight:235.283
Molecular Formula:C8H7NO3 (isomer)
Names and Identifiers
Synonyms

1-(2-Carboxyethyl)-1-methylpyrrolidiniumiodide, methyl ester (6CI,7CI) Pyrrolidinium, 1-(2-carboxyethyl)-1-methyl-,iodide, methyl ester (8CI)

Inchi
InChI=1S/C13H17NO3/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3
InChkey
YERSNXHEOIYEGX-UHFFFAOYSA-N
Canonical Smiles
CCC(C(=O)C1=CC2=C(C=C1)OCO2)NCC
Properties
Flash Point
°C
Computational chemical data
  • Molecular Weight:235.283g/mol
  • Molecular Formula:C8H7NO3
  • Compound Is Canonicalized:True
  • Exact Mass:235.121
  • Monoisotopic Mass:235.121
  • Complexity:269
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:47.6A^2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceByMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAQAAAADCzBmAcyDoLABACI AqBSAAACCAAkIAAIiIGOiMgdJjKEtTukMSIk0BGOqYea3LPOIAABAAAAQABAAAIAAACAAAAAAAAA AA==
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