Molecule ID: 25195425

IUPAC Name: dipotassium;(2Z)-2-[(2E,4E)-5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate

Description: The molecule is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-4(2-).

SMILES: CC1(C)C(=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc(C(=O)[O-])cc21.[K+].[K+]

SELFIES: [C][C][Branch1][C][C][C][=Branch2][Ring2][S][=C][C][=C][C][=C][C][=N+1][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch1][Branch1][C][C][C][N][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Ring2][Ring2][P].[K+1].[K+1]

InChI: InChI=1S/C34H42N2O11S3.2K/c1-33(2)26-22-24(32(37)38)14-16-28(26)35(18-8-10-20-48(39,40)41)30(33)12-6-5-7-13-31-34(3,4)27-23-25(50(45,46)47)15-17-29(27)36(31)19-9-11-21-49(42,43)44;;/h5-7,12-17,22-23H,8-11,18-21H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47);;/q;2*+1/p-2

Molecular Properties:
- Polar Surface Area: 240.0 Ų
- LogP: nan