trisodium [2-(3,4-disulfonatooxyphenyl)carbonyl-3,4-dihydro-1H-isoquinolin-6-yl] sulfate

Systemtic Name: trisodium [2-(3,4-disulfonatooxyphenyl)carbonyl-3,4-dihydro-1H-isoquinolin-6-yl] sulfate Openeye Name: trisodium [2-(3,4-disulfonatooxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl] sulfate CAS Name: trisodium [2-[(3,4-disulfonatooxyphenyl)-oxomethyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfate IUPAC Name: trisodium [2-(3,4-disulfonatooxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl] sulfate Traditional Name: trisodium [2-(3,4-disulfatobenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl] sulfate Formula: C16H12NNa3O13S3 MolecularWeight: 591.42969

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=C1C=C(C=C2)OS(=O)(=O)[O-])C(=O)C3=CC(=C(C=C3)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

C1CN(CC2=C1C=C(C=C2)OS(=O)(=O)[O-])C(=O)C3=CC(=C(C=C3)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C16H15NO13S3.3Na/c18-16(11-2-4-14(29-32(22,23)24)15(8-11)30-33(25,26)27)17-6-5-10-7-13(28-31(19,20)21)3-1-12(10)9-17;;;/h1-4,7-8H,5-6,9H2,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3