disodium 5-[4-(dimethylamino)-3-sulfonato-phenyl]carbonyl-2-propan-2-yl-benzenesulfonate

Systemtic Name: disodium 5-[4-(dimethylamino)-3-sulfonato-phenyl]carbonyl-2-propan-2-yl-benzenesulfonate Openeye Name: disodium 5-[4-(dimethylamino)-3-sulfonato-benzoyl]-2-isopropyl-benzenesulfonate CAS Name: disodium 5-[[4-(dimethylamino)-3-sulfonatophenyl]-oxomethyl]-2-propan-2-ylbenzenesulfonate IUPAC Name: disodium 5-[4-(dimethylamino)-3-sulfonatobenzoyl]-2-propan-2-ylbenzenesulfonate Traditional Name: disodium 5-[4-(dimethylamino)-3-sulfonato-benzoyl]-2-isopropyl-besylate Formula: C18H19NNa2O7S2 MolecularWeight: 471.4555

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=C(C=C(C=C1)C(=O)C2=CC(=C(C=C2)N(C)C)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CC(C)C1=C(C=C(C=C1)C(=O)C2=CC(=C(C=C2)N(C)C)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C18H21NO7S2.2Na/c1-11(2)14-7-5-12(9-16(14)27(21,22)23)18(20)13-6-8-15(19(3)4)17(10-13)28(24,25)26;;/h5-11H,1-4H3,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2