tetrasodium 2-(3,4-disulfonatooxyphenyl)carbonyl-6-sulfonatooxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: tetrasodium 2-(3,4-disulfonatooxyphenyl)carbonyl-6-sulfonatooxy-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: tetrasodium 2-(3,4-disulfonatooxybenzoyl)-6-sulfonatooxy-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: tetrasodium 2-[(3,4-disulfonatooxyphenyl)-oxomethyl]-6-sulfonatooxy-3,4-dihydro-1H-isoquinoline-3-carboxylate IUPAC Name: tetrasodium 2-(3,4-disulfonatooxybenzoyl)-6-sulfonatooxy-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: tetrasodium 2-(3,4-disulfatobenzoyl)-6-sulfato-3,4-dihydro-1H-isoquinoline-3-carboxylate Formula: C17H11NNa4O15S3 MolecularWeight: 657.42102

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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-])C(=O)[O-].[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-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C17H15NO15S3.4Na/c19-16(9-2-4-14(32-35(25,26)27)15(7-9)33-36(28,29)30)18-8-10-1-3-12(31-34(22,23)24)5-11(10)6-13(18)17(20)21;;;;/h1-5,7,13H,6,8H2,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);;;;/q;4*+1/p-4