diphenyl 1-chloranyl-5-methyl-11-oxidanylidene-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonate

Systemtic Name: diphenyl 1-chloranyl-5-methyl-11-oxidanylidene-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonate Openeye Name: diphenyl 1-chloro-5-methyl-11-oxo-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonate CAS Name: 1-chloro-5-methyl-11-oxo-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonic acid diphenyl ester IUPAC Name: diphenyl 1-chloro-5-methyl-11-oxo-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonate Traditional Name: 1-chloro-11-keto-5-methyl-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonic acid diphenyl ester Formula: C25H19ClN4O7S2 MolecularWeight: 587.02396

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2CC(=O)NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C=C(C=C2CC(=O)NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5

InChI

InChI=1S/C25H19ClN4O7S2/c1-30-23-16(13-21(31)29-22-24(26)27-15-28-25(22)30)12-19(38(32,33)36-17-8-4-2-5-9-17)14-20(23)39(34,35)37-18-10-6-3-7-11-18/h2-12,14-15H,13H2,1H3,(H,29,31)