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Substance Name: Benzoxazolium, 3-pentyl-2-((3-pentyl-2(3H)-benzoxazolylidene)-1-propenyl)-, iodide
RN: 53213-81-3
InChIKey: CDLMLYASVIQVPH-UHFFFAOYSA-M

Classification Code

  • Mutation Data

Molecular Formula

  • C27-H33-N2-O2.I

Molecular Weight

  • 544.4697
 
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Names and Synonyms

Synonyms

  • 3,3'-Dipentyloxacarbocyanine iodide
  • 3-Pentyl-2-((3-pentyl-2(3H)-benzoxazolylidene)-1-propenyl)benzoxazolium iodide

Systematic Name

  • Benzoxazolium, 3-pentyl-2-((3-pentyl-2(3H)-benzoxazolylidene)-1-propenyl)-, iodide

Registry Numbers

CAS Registry Number

  • 53213-81-3

Related Registry Number

  • 60031-82-5 (Parent)

System Generated Number

  • 0053213813

Molecular Formulas

Molecular Formula

  • C27-H33-N2-O2.I

Molecular Formula Fragments

  • C27-H33-N2-O2
  • COMPONENT
  • I

Structure Descriptors

InChI

1S/C27H33N2O2.HI/c1-3-5-11-20-28-22-14-7-9-16-24(22)30-26(28)18-13-19-27-29(21-12-6-4-2)23-15-8-10-17-25(23)31-27;/h7-10,13-19H,3-6,11-12,20-21H2,1-2H3;1H/q+1;/p-1

InChIKey

CDLMLYASVIQVPH-UHFFFAOYSA-M

Smiles

CCCCC[n+]1c2ccccc2oc1/C=C/C=C/3\N(c4ccccc4O3)CCCCC.[I-]