Molecule ID: 135903083

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

Description: The molecule is an organic disodium salt having 3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-677(2-).

SMILES: CC1=CC(C)(C)N(CCCS(=O)(=O)O)c2cc3[o+]c(-c4ccccc4)cc(C=CC=C4N(CCCS(=O)(=O)[O-])c5ccc(S(=O)(=O)[O-])cc5C4(C)CCCC(=O)[O-])c3cc21.[Na+].[Na+]

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

InChI: InChI=1S/C43H48N2O12S3.2Na/c1-29-28-42(2,3)45(21-11-23-59(51,52)53)37-27-39-34(26-33(29)37)31(24-38(57-39)30-12-6-5-7-13-30)14-8-15-40-43(4,19-9-16-41(46)47)35-25-32(60(54,55)56)17-18-36(35)44(40)20-10-22-58(48,49)50;;/h5-8,12-15,17-18,24-28H,9-11,16,19-23H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56);;/q;2*+1/p-2

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