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

Systemtic Name: [2-(3,4-disulfooxyphenyl)carbonyl-3,4-dihydro-1H-isoquinolin-6-yl] hydrogen sulfate Openeye Name: [2-(3,4-disulfooxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl] hydrogen sulfate CAS Name: sulfuric acid [2-[(3,4-disulfooxyphenyl)-oxomethyl]-3,4-dihydro-1H-isoquinolin-6-yl] ester IUPAC Name: [2-(3,4-disulfooxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl] hydrogen sulfate Traditional Name: sulfuric acid [2-(3,4-disulfoxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl] ester Formula: C16H15NO13S3 MolecularWeight: 525.4842

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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

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

InChI

InChI=1S/C16H15NO13S3/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)