Molecule ID: 135885212

IUPAC Name: (2E)-2-[(E)-3-(4-tert-butyl-7-diethylazaniumylidenechromen-2-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-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(CC)c1ccc2c(C(C)(C)C)cc(C=CC=C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)[O-])[o+]c2c1

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

InChI: InChI=1S/C36H46N2O9S2/c1-7-37(8-2)25-15-17-28-29(35(3,4)5)23-26(47-32(28)22-25)12-9-13-33-36(6,19-10-14-34(39)40)30-24-27(49(44,45)46)16-18-31(30)38(33)20-11-21-48(41,42)43/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46)/p-1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: 4.0