Molecule ID: 25229568

IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 1-[2-[3-(1,3-dihydroisoindol-2-ium-2-ylidene)-6-(1,3-dihydroisoindol-2-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carboxylate

Description: The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an iminium ion and a xanthene dye.

SMILES: O=C(ON1C(=O)CCC1=O)C1CCN(S(=O)(=O)c2ccccc2-c2c3ccc(N4Cc5ccccc5C4)cc3[o+]c3cc(N4Cc5ccccc5C4)ccc23)CC1

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

InChI: InChI=1S/C45H39N4O7S/c50-42-17-18-43(51)49(42)56-45(52)29-19-21-48(22-20-29)57(53,54)41-12-6-5-11-38(41)44-36-15-13-34(46-25-30-7-1-2-8-31(30)26-46)23-39(36)55-40-24-35(14-16-37(40)44)47-27-32-9-3-4-10-33(32)28-47/h1-16,23-24,29H,17-22,25-28H2/q+1

Molecular Properties:
- Polar Surface Area: 125.0 Ų
- LogP: 4.2