Molecule ID: 135885218

IUPAC Name: (2E)-2-[(E)-3-[2-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate

Description: The molecule is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.

SMILES: CCN(CCCS(=O)(=O)O)c1ccc2c(C=CC=C3N(CCCCCC(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)cc(C(C)(C)C)[o+]c2c1

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

InChI: InChI=1S/C37H48N2O9S2/c1-7-38(20-12-22-49(42,43)44)27-16-18-29-26(23-34(36(2,3)4)48-32(29)24-27)13-11-14-33-37(5,6)30-25-28(50(45,46)47)17-19-31(30)39(33)21-10-8-9-15-35(40)41/h11,13-14,16-19,23-25H,7-10,12,15,20-22H2,1-6H3,(H2-,40,41,42,43,44,45,46,47)/p-1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: 4.6