Molecule ID: 136093813

IUPAC Name: disodium;(2E)-2-[(2E,4E)-5-[2-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

Description: The molecule is an organic disodium salt having 2-(5-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-732(2-).

SMILES: CCN(CCCS(=O)(=O)[O-])c1ccc2c(c1)OC(C(C)(C)C)=CC2=CC=CC=CC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCC(=O)[O-].[Na+].[Na+]

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

InChI: InChI=1S/C39H50N2O12S3.2Na/c1-6-40(21-11-23-54(44,45)46)29-16-18-31-28(25-36(38(2,3)4)53-34(31)26-29)13-8-7-9-14-35-39(5,20-10-15-37(42)43)32-27-30(56(50,51)52)17-19-33(32)41(35)22-12-24-55(47,48)49;;/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52);;/q;2*+1/p-2

Molecular Properties:
- Polar Surface Area: 250.0 Ų
- LogP: nan