Molecule ID: 5396641

IUPAC Name: (2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole

Description: The molecule is the cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a member of 1,3-benzoxazoles, a cyanine dye and a benzoxazolium ion.

SMILES: CCN1C(=CC=Cc2[o+]c3ccccc3n2CC)Oc2ccccc21

SELFIES: [C][C][N][C][=Branch2][Ring1][Ring1][=C][C][=C][C][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1]

InChI: InChI=1S/C21H21N2O2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1

Molecular Properties:
- Polar Surface Area: 29.5 Ų
- LogP: 5.2