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Substance Name: 3H-Pyrrolo(2,3-b)pyridinium, 2-(2-(1-(2-cyanoethyl)-2-phenyl-1H-indol-3-yl)ethenyl)-1,3,3-trimethyl-, 4-methylbenzenesulfonate (1:1)
RN: 63665-91-8
InChIKey: PBBNOYLMQQNWNI-UHFFFAOYSA-M

Molecular Formula

  • C29-H27-N4.C7-H7-O3-S

Molecular Weight

  • 602.756
 
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Names and Synonyms

Synonym

  • EINECS 264-397-4

Systematic Names

  • 2-(2-(1-(2-Cyanoethyl)-2-phenyl-1H-indol-3-yl)vinyl)-1,3,3-trimethyl-3H-pyrrolo(2,3-b)pyridinium toluene-p-sulphonate
  • 3H-Pyrrolo(2,3-b)pyridinium, 2-(2-(1-(2-cyanoethyl)-2-phenyl-1H-indol-3-yl)ethenyl)-1,3,3-trimethyl-, 4-methylbenzenesulfonate (1:1)
  • 3H-Pyrrolo(2,3-b)pyridinium, 2-(2-(1-(2-cyanoethyl)-2-phenyl-1H-indol-3-yl)ethenyl)-1,3,3-trimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)

Registry Numbers

CAS Registry Number

  • 63665-91-8

System Generated Number

  • 0063665918

Molecular Formulas

Molecular Formula

  • C29-H27-N4.C7-H7-O3-S

Molecular Formula Fragments

  • C29-H27-N4
  • C7-H7-O3-S
  • COMPONENT

Structure Descriptors

InChI

1S/C29H27N4.C7H8O3S/c1-29(2)24-14-9-19-31-28(24)32(3)26(29)17-16-23-22-13-7-8-15-25(22)33(20-10-18-30)27(23)21-11-5-4-6-12-21;1-6-2-4-7(5-3-6)11(8,9)10/h4-9,11-17,19H,10,20H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

InChIKey

PBBNOYLMQQNWNI-UHFFFAOYSA-M

Smiles

c12c(c(c(n2CCC#N)c2ccccc2)\C=C/C2=[N+](C)c3ncccc3C2(C)C)cccc1.c1(ccc(cc1)C)S(=O)(=O)[O-]