Molecule ID: 25229592

IUPAC Name: [8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium

Description: The molecule is the tetracation of ToTo-3 dye. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion, a quinolinium ion and an iminium ion.

SMILES: CN1C(=CC=Cc2cc[n+](CCCC(CCCC(CCC[n+]3ccc(C=CC=C4Sc5ccccc5N4C)c4ccccc43)=[N+](C)C)=[N+](C)C)c3ccccc23)Sc2ccccc21

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

InChI: InChI=1S/C55H62N6S2/c1-56(2)44(24-18-38-60-40-36-42(46-26-7-9-28-48(46)60)20-15-34-54-58(5)50-30-11-13-32-52(50)62-54)22-17-23-45(57(3)4)25-19-39-61-41-37-43(47-27-8-10-29-49(47)61)21-16-35-55-59(6)51-31-12-14-33-53(51)63-55/h7-16,20-21,26-37,40-41H,17-19,22-25,38-39H2,1-6H3/q+4

Molecular Properties:
- Polar Surface Area: 70.9 Ų
- LogP: 10.9