disodium 4-[4-(4-methoxy-3-sulfonato-phenyl)-5,6-dihydrobenzo[h]quinolin-2-yl]benzoate

Systemtic Name: disodium 4-[4-(4-methoxy-3-sulfonato-phenyl)-5,6-dihydrobenzo[h]quinolin-2-yl]benzoate Openeye Name: disodium 4-[4-(4-methoxy-3-sulfonato-phenyl)-5,6-dihydrobenzo[h]quinolin-2-yl]benzoate CAS Name: disodium 4-[4-(4-methoxy-3-sulfonatophenyl)-5,6-dihydrobenzo[h]quinolin-2-yl]benzoate IUPAC Name: disodium 4-[4-(4-methoxy-3-sulfonatophenyl)-5,6-dihydrobenzo[h]quinolin-2-yl]benzoate Traditional Name: disodium 4-[4-(4-methoxy-3-sulfonato-phenyl)-5,6-dihydrobenzo[h]quinolin-2-yl]benzoate Formula: C27H19NNa2O6S MolecularWeight: 531.4874

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=CC(=NC3=C2CCC4=CC=CC=C43)C5=CC=C(C=C5)C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

COC1=C(C=C(C=C1)C2=CC(=NC3=C2CCC4=CC=CC=C43)C5=CC=C(C=C5)C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C27H21NO6S.2Na/c1-34-24-13-11-19(14-25(24)35(31,32)33)22-15-23(17-6-8-18(9-7-17)27(29)30)28-26-20-5-3-2-4-16(20)10-12-21(22)26;;/h2-9,11,13-15H,10,12H2,1H3,(H,29,30)(H,31,32,33);;/q;2*+1/p-2