Molecule ID: 25164055

IUPAC Name: 3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium

Description: The molecule is the cationic form of BoBo-1, a symmetrical cyanine dye. It has a role as a fluorochrome. It is a cyanine dye and an organic cation.

SMILES: C[n+]1c(C=C2C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN3C=CC(=Cc4sc5ccccc5[n+]4C)C=C3)C=C2)sc2ccccc21

SELFIES: [C][N+1][=C][Branch2][Branch1][=C][C][=C][C][=C][N][Branch2][Ring2][P][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N][C][=C][C][=Branch1][S][=C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring1][=Branch2][C][C][=C][Ring1][P][C][=C][Ring2][Ring2][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][S]

InChI: InChI=1S/C41H54N6S2/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3/q+4

Molecular Properties:
- Polar Surface Area: 64.8 Ų
- LogP: 7.7