Molecule ID: 44140555

IUPAC Name: 24-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-5,5,27,27-tetramethyl-16-oxa-20-aza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6(11),7,9,21(26),22,24-nonaene-8-sulfonate

Description: The molecule is a fluorescent dye with a maximum emission wavelength of 572 nm, derived from a heteroheptacyclic ring system. It has a role as a fluorochrome. It is an iminium betaine, an organic heteroheptacyclic compound and a cyanine dye.

SMILES: CC1(C)C2=C3C=C4C5=[N+](CCC4OC3CCN2c2ccc(S(=O)(=O)[O-])cc21)c1ccc(CC(=O)ON2C(=O)CCC2=O)cc1C5(C)C

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

InChI: InChI=1S/C35H35N3O8S/c1-34(2)23-15-19(16-31(41)46-38-29(39)9-10-30(38)40)5-7-25(23)36-13-11-27-21(32(34)36)18-22-28(45-27)12-14-37-26-8-6-20(47(42,43)44)17-24(26)35(3,4)33(22)37/h5-8,15,17-18,27-28H,9-14,16H2,1-4H3

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: 2.4