Molecule ID: 57448928

IUPAC Name: N,N-dimethyl-N'-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylpropane-1,3-diamine

Description: The molecule is a benzothiazolium ion resulting from the methylation of the nitrogen of the benzothiazole group of N-[4-(1,3-benzothiazol-2-ylmethylene)-1-phenyl-1,4-dihydroquinolin-2-yl]-N',N'-dimethyl-N-propylpropane-1,3-diamine. A cationic unsymmetrical cyanine dye that binds to double-stranded DNA and is used as a nucleic acid stain in molecular biology. It has a role as a fluorescent dye. It is a cyanine dye, a tertiary amine, a member of quinolines and a benzothiazolium ion.

SMILES: CCC[N+](CCCN(C)C)=c1cc(C=C2Sc3ccccc3N2C)c2ccccc2n1-c1ccccc1

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

InChI: InChI=1S/C32H37N4S/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26/h6-12,14-19,23-24H,5,13,20-22H2,1-4H3/q+1

Molecular Properties:
- Polar Surface Area: 38.9 Ų
- LogP: 8.2