Molecule ID: 44140560

IUPAC Name: 3-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-4-carboxybenzoate

Description: The molecule is the anionic form of a fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye. It derives from a fluorescin.

SMILES: N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)[O-]

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

InChI: InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7,22H,23H2,(H,24,25)(H,26,27)(H,28,29,30)(H,31,32,33)/p-3

Molecular Properties:
- Polar Surface Area: 268.0 Ų
- LogP: 0.5