Molecule ID: 135885208

IUPAC Name: (2E)-2-[(2E,4E)-5-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

Description: The molecule is an anionic C5 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.

SMILES: CCN(CC)c1ccc2c(c1)OC(C(C)(C)C)=CC2=CC=CC=CC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCC(=O)[O-]

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

InChI: InChI=1S/C38H48N2O9S2/c1-7-39(8-2)28-17-19-30-27(24-35(37(3,4)5)49-33(30)25-28)14-10-9-11-15-34-38(6,21-12-16-36(41)42)31-26-29(51(46,47)48)18-20-32(31)40(34)22-13-23-50(43,44)45/h9-11,14-15,17-20,24-26H,7-8,12-13,16,21-23H2,1-6H3,(H2-,41,42,43,44,45,46,47,48)/p-1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: 4.7