disodium 2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]oxysulfonyl-2H-1,3-benzoxazole-3-sulfonate

Systemtic Name: disodium 2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]oxysulfonyl-2H-1,3-benzoxazole-3-sulfonate Openeye Name: disodium 2-[7-(diethylamino)-2-oxo-chromen-3-yl]oxysulfonyl-2H-1,3-benzoxazole-3-sulfonate CAS Name: disodium 2-[[7-(diethylamino)-2-oxo-1-benzopyran-3-yl]oxysulfonyl]-2H-1,3-benzoxazole-3-sulfonate IUPAC Name: disodium 2-[7-(diethylamino)-2-oxochromen-3-yl]oxysulfonyl-2H-1,3-benzoxazole-3-sulfonate Traditional Name: disodium 2-[7-(diethylamino)-2-keto-chromen-3-yl]oxysulfonyl-2H-1,3-benzoxazole-3-sulfonate Formula: C40H38N4Na2O18S4 MolecularWeight: 1036.98526

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)OS(=O)(=O)C3N(C4=CC=CC=C4O3)S(=O)(=O)[O-].CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)OS(=O)(=O)C3N(C4=CC=CC=C4O3)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)OS(=O)(=O)C3N(C4=CC=CC=C4O3)S(=O)(=O)[O-].CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)OS(=O)(=O)C3N(C4=CC=CC=C4O3)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/2C20H20N2O9S2.2Na/c2*1-3-21(4-2)14-10-9-13-11-18(19(23)29-17(13)12-14)31-32(24,25)20-22(33(26,27)28)15-7-5-6-8-16(15)30-20;;/h2*5-12,20H,3-4H2,1-2H3,(H,26,27,28);;/q;;2*+1/p-2