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Home> Hot Product Listed T   > T6655538
40957-95-7 structure

T6655538

Iupac Name:(2E)-2-[(E)-3-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecylindole
CAS No.:40957-95-7
Molecular Weight:834.439
Molecular Formula:C20H14CL2FN3O3 (isomer)
Names and Identifiers
Synonyms

MCULE-8990601820 MOLPORT-009-069-800 n-{[2-(benzyloxy)pyridin-3-yl]methyl}-2,7-dimethylquinoline-3-carboxamide Z453466022 ZINC48326757

Inchi
InChI=1S/C59H97N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3/q+1
InChkey
IJRJBQGVWNVZSA-UHFFFAOYSA-N
Canonical Smiles
CCCCCCCCCCCCCCCCCCN1C2=CC=CC=C2C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C
Isomers Smiles
CCCCCCCCCCCCCCCCCCN\1C2=CC=CC=C2C(/C1=C\C=C\C3=[N+](C4=CC=CC=C4C3(C)C)
CCCCCCCCCCCCCCCCCC)(C)C
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:834.439g/mol
  • Molecular Formula:C20H14CL2FN3O3
  • Compound Is Canonicalized:True
  • Exact Mass:833.765
  • Monoisotopic Mass:833.765
  • Complexity:1110
  • Rotatable Bond Count:36
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:6.2A^2
  • Heavy Atom Count:61
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/AAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAAAFgBQAAAHAAAAAAADgjBGAQywIMAAACg AyRiRACCAAAhAgAIiAA4ZJgIICLAkZGEIAhggADIyAcQgMAPgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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