pentasodium (3S)-2-(3,4-disulfonatooxyphenyl)carbonyl-6,7-disulfonatooxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: pentasodium (3S)-2-(3,4-disulfonatooxyphenyl)carbonyl-6,7-disulfonatooxy-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: pentasodium (3S)-2-(3,4-disulfonatooxybenzoyl)-6,7-disulfonatooxy-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: pentasodium (3S)-2-[(3,4-disulfonatooxyphenyl)-oxomethyl]-6,7-disulfonatooxy-3,4-dihydro-1H-isoquinoline-3-carboxylate IUPAC Name: pentasodium (3S)-2-(3,4-disulfonatooxybenzoyl)-6,7-disulfonatooxy-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: pentasodium (3S)-2-(3,4-disulfatobenzoyl)-6,7-disulfato-3,4-dihydro-1H-isoquinoline-3-carboxylate Formula: C17H10NNa5O19S4 MolecularWeight: 775.46545

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(CC2=CC(=C(C=C21)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C(=O)C3=CC(=C(C=C3)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C1[C@H](N(CC2=CC(=C(C=C21)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C(=O)C3=CC(=C(C=C3)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C17H15NO19S4.5Na/c19-16(8-1-2-12(34-38(22,23)24)13(4-8)35-39(25,26)27)18-7-10-6-15(37-41(31,32)33)14(36-40(28,29)30)5-9(10)3-11(18)17(20)21;;;;;/h1-2,4-6,11H,3,7H2,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33);;;;;/q;5*+1/p-5/t11-;;;;;/m0...../s1