Molecule ID: 135903081

IUPAC Name: trisodium;3-(3-carboxypropyl)-2-[(E,3E)-3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

Description: The molecule is an organic trisodium salt having 3-(3-carboxypropyl)-2-{3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-678(3-).

SMILES: CC1(CCCC(=O)[O-])C(=CC=Cc2cc(-c3ccccc3)[o+]c3cc4c(cc23)C(CS(=O)(=O)O)=CC(C)(C)N4CCCS(=O)(=O)[O-])N(CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+]

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

InChI: InChI=1S/C43H48N2O15S4.3Na/c1-42(2)27-31(28-63(54,55)56)33-25-34-30(23-38(29-11-5-4-6-12-29)60-39(34)26-37(33)45(42)20-10-22-62(51,52)53)13-7-14-40-43(3,18-8-15-41(46)47)35-24-32(64(57,58)59)16-17-36(35)44(40)19-9-21-61(48,49)50;;;/h4-7,11-14,16-17,23-27H,8-10,15,18-22,28H2,1-3H3,(H4-,46,47,48,49,50,51,52,53,54,55,56,57,58,59);;;/q;3*+1/p-3

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