Cas no 147189-01-3 (1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane,7-[(4-nitrophenyl)methyl]-)

1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane,7-[(4-nitrophenyl)methyl]- structure
147189-01-3 structure
Product Name:1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane,7-[(4-nitrophenyl)methyl]-
CAS No:147189-01-3
MF:C19H31N3O6
MW:397.465945482254
CID:100847
PubChem ID:4639426
Update Time:2025-04-18

1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane,7-[(4-nitrophenyl)methyl]- Chemical and Physical Properties

Names and Identifiers

    • 1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane,7-[(4-nitrophenyl)methyl]-
    • 7-[(4-nitrophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
    • 1-(4-Nitrobenzyl)-1,10-diaza-18-crown-6
    • 7-(4-Nitrobenzyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
    • 7(4-NITROBENZYL)-1,4,10,13-TETRAOXA-7,16 -DIAZACYCLOOCTADECAN
    • 147189-01-3
    • DTXSID50405086
    • Inchi： 1S/C19H31N3O6/c23-22(24)19-3-1-18(2-4-19)17-21-7-11-27-15-13-25-9-5-20-6-10-26-14-16-28-12-8-21/h1-4,20H,5-17H2
    • InChI Key： MWDAYKMATJNFJT-UHFFFAOYSA-N
    • SMILES： O1CCOCCNCCOCCOCCN(CC2C=CC(=CC=2)[N+](=O)[O-])CC1

Computed Properties

  • Exact Mass: 397.22143
  • Monoisotopic Mass: 397.22128572g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 28
  • Rotatable Bond Count: 2
  • Complexity: 384
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 0.3
  • Topological Polar Surface Area: 98?2

Experimental Properties

  • PSA: 95.33

1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane,7-[(4-nitrophenyl)methyl]- Security Information

  • Hazard Category Code： 36/37/38
  • Safety Instruction： 26-36
  • Hazardous Material Identification： Xi
  • Risk Phrases：R36/37/38
  • Safety Term：S26-36

1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane,7-[(4-nitrophenyl)methyl]- Related Literature

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