Molecule ID: 25229579

IUPAC Name: potassium;(2E)-3-ethyl-2-[(2E,4E,6E)-7-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[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 SNIR2(1-).

SMILES: CCN1C(=CC=CC=CC=CC2=[N+](C)c3ccc(N=C([O-])CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc21.[K+]

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

InChI: InChI=1S/C36H38IN3O7S2.K/c1-7-40-29-18-16-25-26(20-24(48(42,43)44)21-30(25)49(45,46)47)34(29)36(4,5)32(40)14-12-10-8-9-11-13-31-35(2,3)27-19-23(38-33(41)22-37)15-17-28(27)39(31)6;/h8-21H,7,22H2,1-6H3,(H2-,38,41,42,43,44,45,46,47);/q;+1/p-1

Molecular Properties:
- Polar Surface Area: 167.0 Ų
- LogP: nan