diphenyl 1-chloranyl-11-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonate

Systemtic Name: diphenyl 1-chloranyl-11-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonate Openeye Name: diphenyl 1-chloro-11-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonate CAS Name: 1-chloro-11-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonic acid diphenyl ester IUPAC Name: diphenyl 1-chloro-11-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonate Traditional Name: 1-chloro-11-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonic acid diphenyl ester Formula: C27H23ClN4O7S2 MolecularWeight: 615.07712

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=NC2=C(N=CN=C2Cl)N(C3=C(C=C(C=C3C1)S(=O)(=O)OC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5)C

Isomeric SMILES

CCOC1=NC2=C(N=CN=C2Cl)N(C3=C(C=C(C=C3C1)S(=O)(=O)OC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5)C

InChI

InChI=1S/C27H23ClN4O7S2/c1-3-37-23-15-18-14-21(40(33,34)38-19-10-6-4-7-11-19)16-22(41(35,36)39-20-12-8-5-9-13-20)25(18)32(2)27-24(31-23)26(28)29-17-30-27/h4-14,16-17H,3,15H2,1-2H3