3H-Indolium, 2-[2-[4-[(2-cyanoethyl)ethylamino]-2-methylphenyl]ethenyl]-1,3,3-trimethyl-, acetate

84012-51-1

CAS Name

3H-Indolium, 2-[2-[4-[(2-cyanoethyl)ethylamino]-2-methylphenyl]ethenyl]-1,3,3-trimethyl-, acetate (1:1)

Molecular Formula

C₂₅H₃₀N₃.C₂H₃O₂

Other Names and Identifiers

InChI

InChI=1S/C25H30N3.C2H4O2/c1-6-28(17-9-16-26)21-14-12-20(19(2)18-21)13-15-24-25(3,4)22-10-7-8-11-23(22)27(24)5;1-2(3)4/h7-8,10-15,18H,6,9,17H2,1-5H3;1H3,(H,3,4)/q+1;/p-1

InChIKey

InChIKey=BKLVTRULGQWEOL-UHFFFAOYSA-M

SMILES

C[N+]=1C=2C(C(C)(C)C1C=CC3=C(C)C=C(N(CCC#N)CC)C=C3)=CC=CC2.C(C)([O-])=O

Canonical SMILES

N#CCCN(C1=CC=C(C=CC2=[N+](C=3C=CC=CC3C2(C)C)C)C(=C1)C)CC.O=C([O-])C

Other Names for this Substance