Molecule ID: 135453756

IUPAC Name: sodium;3-(3-carboxypropyl)-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

Description: The molecule is an organic monosodium salt that has 3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-776(1-).

SMILES: CCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC=CC=CC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCC(=O)[O-])C=C(c1ccccc1)O3.[Na+]

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

InChI: InChI=1S/C44H48N2O9S2.Na/c1-6-46-38-28-40-35(27-34(38)30(2)29-43(46,3)4)32(25-39(55-40)31-15-9-7-10-16-31)17-11-8-12-18-41-44(5,22-13-19-42(47)48)36-26-33(57(52,53)54)20-21-37(36)45(41)23-14-24-56(49,50)51;/h7-12,15-18,20-21,25-29H,6,13-14,19,22-24H2,1-5H3,(H2-,47,48,49,50,51,52,53,54);/q;+1/p-1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: nan