Molecule ID: 6387173

IUPAC Name: (2Z)-3-octadecyl-2-[(E)-3-(3-octadecyl-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-octadecyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a Cy3 dye, a member of 1,3-benzoxazoles and a benzoxazolium ion.

SMILES: CCCCCCCCCCCCCCCCCCN1C(=CC=Cc2[o+]c3ccccc3n2CCCCCCCCCCCCCCCCCC)Oc2ccccc21

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

InChI: InChI=1S/C53H85N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3/q+1

Molecular Properties:
- Polar Surface Area: 29.5 Ų
- LogP: 22.1