Molecule ID: 5706734

IUPAC Name: (2Z)-3-octadecyl-2-[(E)-3-(3-octadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;perchlorate

Description: The molecule is a member of 1,3-benzoxazoles, an organic perchlorate salt and a Cy3 dye. It has a role as a fluorochrome. It contains a diOC18(3)(1+).

SMILES: CCCCCCCCCCCCCCCCCCN1C(=CC=Cc2[o+]c3ccccc3n2CCCCCCCCCCCCCCCCCC)Oc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]

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].[O-1][Cl+3][Branch1][C][O-1][Branch1][C][O-1][O-1]

InChI: InChI=1S/C53H85N2O2.ClHO4/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;2-1(3,4)5/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3;(H,2,3,4,5)/q+1;/p-1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: nan