disodium 3,4-bis[1,3-bis(oxidanylidene)-2-sulfonato-inden-2-yl]quinoline-2-sulfonate

Systemtic Name: disodium 3,4-bis[1,3-bis(oxidanylidene)-2-sulfonato-inden-2-yl]quinoline-2-sulfonate Openeye Name: disodium 3,4-bis(1,3-dioxo-2-sulfonato-indan-2-yl)quinoline-2-sulfonate CAS Name: disodium 3,4-bis(1,3-dioxo-2-sulfonato-2-indenyl)-2-quinolinesulfonate IUPAC Name: disodium 3,4-bis(1,3-dioxo-2-sulfonatoinden-2-yl)quinoline-2-sulfonate Traditional Name: disodium 3,4-bis(1,3-diketo-2-sulfonato-indan-2-yl)quinoline-2-sulfonate Formula: C27H12NNa2O13S3- MolecularWeight: 700.55762

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)C(C2=O)(C3=C(C(=NC4=CC=CC=C43)S(=O)(=O)[O-])C5(C(=O)C6=CC=CC=C6C5=O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)C(C2=O)(C3=C(C(=NC4=CC=CC=C43)S(=O)(=O)[O-])C5(C(=O)C6=CC=CC=C6C5=O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C27H15NO13S3.2Na/c29-21-13-7-1-2-8-14(13)22(30)26(21,43(36,37)38)19-17-11-5-6-12-18(17)28-25(42(33,34)35)20(19)27(44(39,40)41)23(31)15-9-3-4-10-16(15)24(27)32;;/h1-12H,(H,33,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-3