Molecule ID: 25164052

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

Description: The molecule is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a BoBo-3(4+).

SMILES: CN1C(=CC=Cc2cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(C=CC=C4Sc5ccccc5N4C)cc3)cc2)Sc2ccccc21.[I-].[I-].[I-].[I-]

SELFIES: [C][N][C][=Branch2][=Branch1][Ring2][=C][C][=C][C][=C][C][=N+1][Branch2][Branch1][Branch1][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+1][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring2][Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Branch1][Ring2].[I-1].[I-1].[I-1].[I-1]

InChI: InChI=1S/C45H58N6S2.4HI/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45;;;;/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3;4*1H/q+4;;;;/p-4

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