Molecule ID: 25229575

IUPAC Name: dipotassium;(2E)-2-[(2E,4E,6E)-7-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-6,8-disulfonate

Description: The molecule is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a SNIR4(2-).

SMILES: C[N+]1=C(C=CC=CC=CC=C2N(CCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2cc(N=C([O-])CI)ccc21.[K+].[K+]

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

InChI: InChI=1S/C36H38IN3O10S3.2K/c1-35(2)27-19-23(38-33(41)22-37)13-15-28(27)39(5)31(35)11-9-7-6-8-10-12-32-36(3,4)34-26-20-24(52(45,46)47)21-30(53(48,49)50)25(26)14-16-29(34)40(32)17-18-51(42,43)44;;/h6-16,19-21H,17-18,22H2,1-5H3,(H3-,38,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2

Molecular Properties:
- Polar Surface Area: 232.0 Ų
- LogP: nan