tetrasodium [(3S)-2-(3,4-disulfonatooxyphenyl)carbonyl-3-ethoxycarbonyl-6-sulfonatooxy-3,4-dihydro-1H-isoquinolin-7-yl] sulfate

Systemtic Name: tetrasodium [(3S)-2-(3,4-disulfonatooxyphenyl)carbonyl-3-ethoxycarbonyl-6-sulfonatooxy-3,4-dihydro-1H-isoquinolin-7-yl] sulfate Openeye Name: tetrasodium [(3S)-2-(3,4-disulfonatooxybenzoyl)-3-ethoxycarbonyl-6-sulfonatooxy-3,4-dihydro-1H-isoquinolin-7-yl] sulfate CAS Name: tetrasodium [(3S)-2-[(3,4-disulfonatooxyphenyl)-oxomethyl]-3-ethoxycarbonyl-6-sulfonatooxy-3,4-dihydro-1H-isoquinolin-7-yl] sulfate IUPAC Name: tetrasodium [(3S)-2-(3,4-disulfonatooxybenzoyl)-3-ethoxycarbonyl-6-sulfonatooxy-3,4-dihydro-1H-isoquinolin-7-yl] sulfate Traditional Name: tetrasodium [(3S)-3-carbethoxy-2-(3,4-disulfatobenzoyl)-6-sulfato-3,4-dihydro-1H-isoquinolin-7-yl] sulfate Formula: C19H15NNa4O19S4 MolecularWeight: 781.53678

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CC2=CC(=C(C=C2CN1C(=O)C3=CC(=C(C=C3)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CCOC(=O)[C@@H]1CC2=CC(=C(C=C2CN1C(=O)C3=CC(=C(C=C3)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C19H19NO19S4.4Na/c1-2-35-19(22)13-5-11-7-16(38-42(29,30)31)17(39-43(32,33)34)8-12(11)9-20(13)18(21)10-3-4-14(36-40(23,24)25)15(6-10)37-41(26,27)28;;;;/h3-4,6-8,13H,2,5,9H2,1H3,(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34);;;;/q;4*+1/p-4/t13-;;;;/m0..../s1