Molecule ID: 25164066

IUPAC Name: 2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)terephthalic acid

Description: The molecule is the para-isomer of ATTO 590 cation. It has a role as a fluorochrome. It is a xanthene dye, a dicarboxylic acid, an organic heteropentacyclic compound and an organic cation.

SMILES: CCN1c2cc3[o+]c4cc5c(cc4c(-c4cc(C(=O)O)ccc4C(=O)O)c3cc2C=CC1(C)C)C(C)=CC(C)(C)N5CC

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

InChI: InChI=1S/C36H36N2O5/c1-8-37-28-17-30-26(14-21(28)12-13-35(37,4)5)32(25-15-22(33(39)40)10-11-23(25)34(41)42)27-16-24-20(3)19-36(6,7)38(9-2)29(24)18-31(27)43-30/h10-19H,8-9H2,1-7H3,(H-,39,40,41,42)/p+1

Molecular Properties:
- Polar Surface Area: 90.1 Ų
- LogP: 4.9