Molecule ID: 44140633

IUPAC Name: [9-(5-carboxy-2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;chloride

Description: The molecule is a rhodamine 6G compound having a carboxy substituent in the 6-position. It has a role as a fluorochrome. It is an organic chloride salt, a xanthene dye, a dicarboxylic acid monoester and an ethyl ester. It derives from a rhodamine 6G.

SMILES: CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3cc(C(=O)O)ccc3C(=O)OCC)c-2cc1C.Cl

SELFIES: [C][C][N][=C][C][=C][O][C][=C][C][Branch1][Ring2][N][C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][Ring2][Ring1][N][C][=C][Ring2][Ring1][S][C].[Cl]

InChI: InChI=1S/C29H30N2O5.ClH/c1-6-30-23-14-25-21(11-16(23)4)27(22-12-17(5)24(31-7-2)15-26(22)36-25)20-13-18(28(32)33)9-10-19(20)29(34)35-8-3;/h9-15,30H,6-8H2,1-5H3,(H,32,33);1H

Molecular Properties:
- Polar Surface Area: 98.8 Ų
- LogP: nan