Molecule ID: 25271615

IUPAC Name: 8-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]-2-oxoethoxy]pyrene-1,3,6-trisulfonate;triethylazanium

Description: The molecule is a fluorescent dye of absorption wavelength 401 nm and emission wavelength 421 nm derived from tris(triethylammonium)-8-hydroxypyrene-1,3,6-trisulfonate. It has a role as a fluorochrome. It contains a triethylammonium ion and an Alexa Fluor 405(3-). It derives from a hydride of a pyrene.

SMILES: CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=C(ON1C(=O)CCC1=O)C1CCN(C(=O)COc2cc(S(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c5ccc2c3c54)CC1

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

InChI: InChI=1S/C28H24N2O15S3.3C6H15N/c31-23-5-6-24(32)30(23)45-28(34)14-7-9-29(10-8-14)25(33)13-44-19-11-20(46(35,36)37)16-3-4-18-22(48(41,42)43)12-21(47(38,39)40)17-2-1-15(19)26(16)27(17)18;3*1-4-7(5-2)6-3/h1-4,11-12,14H,5-10,13H2,(H,35,36,37)(H,38,39,40)(H,41,42,43);3*4-6H2,1-3H3

Molecular Properties:
- Polar Surface Area: 303.0 Ų
- LogP: nan