tetrasodium [3-[(6,7-disulfonatooxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]-5-sulfonatooxy-phenyl] sulfate

Systemtic Name: tetrasodium [3-[(6,7-disulfonatooxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]-5-sulfonatooxy-phenyl] sulfate Openeye Name: tetrasodium [2-(3,5-disulfonatooxybenzoyl)-6-sulfonatooxy-3,4-dihydro-1H-isoquinolin-7-yl] sulfate CAS Name: tetrasodium [3-[(6,7-disulfonatooxy-3,4-dihydro-1H-isoquinolin-2-yl)-oxomethyl]-5-sulfonatooxyphenyl] sulfate IUPAC Name: tetrasodium [2-(3,5-disulfonatooxybenzoyl)-6-sulfonatooxy-3,4-dihydro-1H-isoquinolin-7-yl] sulfate Traditional Name: tetrasodium [2-(3,5-disulfatobenzoyl)-6-sulfato-3,4-dihydro-1H-isoquinolin-7-yl] sulfate Formula: C16H11NNa4O17S4 MolecularWeight: 709.47412

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC(=C(C=C21)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C(=O)C3=CC(=CC(=C3)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C1CN(CC2=CC(=C(C=C21)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C(=O)C3=CC(=CC(=C3)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C16H15NO17S4.4Na/c18-16(10-3-12(31-35(19,20)21)7-13(4-10)32-36(22,23)24)17-2-1-9-5-14(33-37(25,26)27)15(6-11(9)8-17)34-38(28,29)30;;;;/h3-7H,1-2,8H2,(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);;;;/q;4*+1/p-4