Molecule ID: 5486728

IUPAC Name: (2Z)-3-pentyl-2-[(E)-3-(3-pentyl-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-pentyl-1,3-benzoxazol-2(3H)-yl units at each end. A fluorescent compound that preferentially stains chronic myelogenic leukemia cells. It has a role as a fluorochrome. It is a benzoxazolium ion and a cyanine dye.

SMILES: CCCCCN1C(=CC=Cc2[o+]c3ccccc3n2CCCCC)Oc2ccccc21

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

InChI: InChI=1S/C27H33N2O2/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/q+1

Molecular Properties:
- Polar Surface Area: 29.5 Ų
- LogP: 8.0