[3-[(6,7-disulfooxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]-5-sulfooxy-phenyl] hydrogen sulfate

Systemtic Name: [3-[(6,7-disulfooxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]-5-sulfooxy-phenyl] hydrogen sulfate Openeye Name: [2-(3,5-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate CAS Name: sulfuric acid [3-[(6,7-disulfooxy-3,4-dihydro-1H-isoquinolin-2-yl)-oxomethyl]-5-sulfooxyphenyl] ester IUPAC Name: [2-(3,5-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate Traditional Name: sulfuric acid [2-(3,5-disulfoxybenzoyl)-6-sulfoxy-3,4-dihydro-1H-isoquinolin-7-yl] ester Formula: C16H15NO17S4 MolecularWeight: 621.5468

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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

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

InChI

InChI=1S/C16H15NO17S4/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)