Molecule ID: 44140616

IUPAC Name: 1-(5-carboxypentyl)-2-[(1E,3E,5E,7Z)-7-(1-ethyl-5-sulfo-3H-indol-2-ylidene)hepta-1,3,5-trienyl]-3H-indol-1-ium-5-sulfonate

Description: The molecule is a C7-cyanine dye having differentially-substituted 2-indolyl units at each end. It has a role as a fluorochrome. It derives from a C7-indocyanine.

SMILES: CC[N+]1=C(C=CC=CC=CC=C2Cc3cc(S(=O)(=O)[O-])ccc3N2CCCCCC(=O)O)Cc2cc(S(=O)(=O)O)ccc21

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

InChI: InChI=1S/C31H34N2O8S2/c1-2-32-25(19-23-21-27(42(36,37)38)14-16-29(23)32)11-7-4-3-5-8-12-26-20-24-22-28(43(39,40)41)15-17-30(24)33(26)18-10-6-9-13-31(34)35/h3-5,7-8,11-12,14-17,21-22H,2,6,9-10,13,18-20H2,1H3,(H2-,34,35,36,37,38,39,40,41)

Molecular Properties:
- Polar Surface Area: 172.0 Ų
- LogP: 3.4