Molecule ID: 5702696

IUPAC Name: (2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole

Description: The molecule is the cationic form of a C7 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=CC=CC=Cc2[o+]c3ccccc3n2CC)Oc2ccccc21

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

InChI: InChI=1S/C25H25N2O2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19H,3-4H2,1-2H3/q+1

Molecular Properties:
- Polar Surface Area: 29.5 Ų
- LogP: 6.5