3-[[3-(5,6-disulfo-1H-benzimidazol-2-yl)-2-oxidanylidene-chromen-7-yl]-ethyl-amino]propanoic acid

Systemtic Name: 3-[[3-(5,6-disulfo-1H-benzimidazol-2-yl)-2-oxidanylidene-chromen-7-yl]-ethyl-amino]propanoic acid Openeye Name: 3-[[3-(5,6-disulfo-1H-benzimidazol-2-yl)-2-oxo-chromen-7-yl]-ethyl-amino]propanoic acid CAS Name: 3-[[3-(5,6-disulfo-1H-benzimidazol-2-yl)-2-oxo-1-benzopyran-7-yl]-ethylamino]propanoic acid IUPAC Name: 3-[[3-(5,6-disulfo-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-ethylamino]propanoic acid Traditional Name: 3-[[3-(5,6-disulfo-1H-benzimidazol-2-yl)-2-keto-chromen-7-yl]-ethyl-amino]propionic acid Formula: C21H19N3O10S2 MolecularWeight: 537.51966

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CCC(=O)O)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC(=C(C=C4N3)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CCN(CCC(=O)O)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC(=C(C=C4N3)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C21H19N3O10S2/c1-2-24(6-5-19(25)26)12-4-3-11-7-13(21(27)34-16(11)8-12)20-22-14-9-17(35(28,29)30)18(36(31,32)33)10-15(14)23-20/h3-4,7-10H,2,5-6H2,1H3,(H,22,23)(H,25,26)(H,28,29,30)(H,31,32,33)