trisodium 1,3-bis(oxidanylidene)-2-(4-sulfonatoquinolin-2-yl)indene-4,6-disulfonate

Systemtic Name: trisodium 1,3-bis(oxidanylidene)-2-(4-sulfonatoquinolin-2-yl)indene-4,6-disulfonate Openeye Name: trisodium 1,3-dioxo-2-(4-sulfonato-2-quinolyl)indane-4,6-disulfonate CAS Name: trisodium 1,3-dioxo-2-(4-sulfonato-2-quinolinyl)indene-4,6-disulfonate IUPAC Name: trisodium 1,3-dioxo-2-(4-sulfonatoquinolin-2-yl)indene-4,6-disulfonate Traditional Name: trisodium 1,3-diketo-2-(4-sulfonato-2-quinolyl)indane-4,6-disulfonate Formula: C18H8NNa3O11S3 MolecularWeight: 579.42053

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CC(=N2)C3C(=O)C4=CC(=CC(=C4C3=O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC=C2C(=C1)C(=CC(=N2)C3C(=O)C4=CC(=CC(=C4C3=O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C18H11NO11S3.3Na/c20-17-10-5-8(31(22,23)24)6-14(33(28,29)30)15(10)18(21)16(17)12-7-13(32(25,26)27)9-3-1-2-4-11(9)19-12;;;/h1-7,16H,(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3