Molecule ID: 136093815

IUPAC Name: trisodium;(2E)-2-[(2E,4E)-5-[7-[bis(3-sulfonatopropyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

Description: The molecule is an organic trisodium salt having 2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-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-734(3-).

SMILES: CC(C)(C)C1=CC(=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCC(=O)[O-])c2ccc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])cc2O1.[Na+].[Na+].[Na+]

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

InChI: InChI=1S/C40H52N2O15S4.3Na/c1-39(2,3)37-26-29(32-17-15-30(27-35(32)57-37)41(20-9-23-58(45,46)47)21-10-24-59(48,49)50)12-6-5-7-13-36-40(4,19-8-14-38(43)44)33-28-31(61(54,55)56)16-18-34(33)42(36)22-11-25-60(51,52)53;;;/h5-7,12-13,15-18,26-28H,8-11,14,19-25H2,1-4H3,(H4-,43,44,45,46,47,48,49,50,51,52,53,54,55,56);;;/q;3*+1/p-3

Molecular Properties:
- Polar Surface Area: 315.0 Ų
- LogP: nan