Molecule ID: 44176409

IUPAC Name: 2-[2-[2-[2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[(2',7'-dichloro-3',6'-dioxido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]anilino]acetate

Description: The molecule is a cationic xanthene dye-based amide comjugate. It has a role as a fluorochrome. It is a xanthene dye, a fluorescein and an organic anion.

SMILES: O=C([O-])CN(CC(=O)[O-])c1ccccc1OCCOc1cc(N=C(O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc32)ccc1N(CC(=O)[O-])CC(=O)[O-]

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

InChI: InChI=1S/C43H33Cl2N3O16/c44-27-13-25-34(15-31(27)49)63-35-16-32(50)28(45)14-26(35)43(25)24-7-5-21(11-23(24)42(60)64-43)41(59)46-22-6-8-30(48(19-39(55)56)20-40(57)58)36(12-22)62-10-9-61-33-4-2-1-3-29(33)47(17-37(51)52)18-38(53)54/h1-8,11-16,49-50H,9-10,17-20H2,(H,46,59)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/p-6

Molecular Properties:
- Polar Surface Area: 296.0 Ų
- LogP: 9.7