pentasodium 6-sulfonatooxy-2-(3,4,5-trisulfonatooxyphenyl)carbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: pentasodium 6-sulfonatooxy-2-(3,4,5-trisulfonatooxyphenyl)carbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: pentasodium 6-sulfonatooxy-2-(3,4,5-trisulfonatooxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: pentasodium 2-[oxo-(3,4,5-trisulfonatooxyphenyl)methyl]-6-sulfonatooxy-3,4-dihydro-1H-isoquinoline-3-carboxylate IUPAC Name: pentasodium 6-sulfonatooxy-2-(3,4,5-trisulfonatooxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: pentasodium 6-sulfato-2-(3,4,5-trisulfatobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate Formula: C17H10NNa5O19S4 MolecularWeight: 775.46545

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(CC2=C1C=C(C=C2)OS(=O)(=O)[O-])C(=O)C3=CC(=C(C(=C3)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C1C(N(CC2=C1C=C(C=C2)OS(=O)(=O)[O-])C(=O)C3=CC(=C(C(=C3)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C17H15NO19S4.5Na/c19-16(18-7-8-1-2-11(34-38(22,23)24)3-9(8)4-12(18)17(20)21)10-5-13(35-39(25,26)27)15(37-41(31,32)33)14(6-10)36-40(28,29)30;;;;;/h1-3,5-6,12H,4,7H2,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33);;;;;/q;5*+1/p-5