bis(pyrimidin-4-ylamino) 6-phenethylcyclohexa-2,4-diene-1,1-disulfonate

Systemtic Name: bis(pyrimidin-4-ylamino) 6-phenethylcyclohexa-2,4-diene-1,1-disulfonate Openeye Name: bis(pyrimidin-4-ylamino) 6-phenethylcyclohexa-2,4-diene-1,1-disulfonate CAS Name: 6-phenethylcyclohexa-2,4-diene-1,1-disulfonic acid bis(4-pyrimidinylamino) ester IUPAC Name: bis(pyrimidin-4-ylamino) 6-phenethylcyclohexa-2,4-diene-1,1-disulfonate Traditional Name: 6-phenethylcyclohexa-2,4-diene-1,1-disulfonic acid bis(4-pyrimidylamino) ester Formula: C22H22N6O6S2 MolecularWeight: 530.57668

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCC2C=CC=CC2(S(=O)(=O)ONC3=NC=NC=C3)S(=O)(=O)ONC4=NC=NC=C4

Isomeric SMILES

C1=CC=C(C=C1)CCC2C=CC=CC2(S(=O)(=O)ONC3=NC=NC=C3)S(=O)(=O)ONC4=NC=NC=C4

InChI

InChI=1S/C22H22N6O6S2/c29-35(30,33-27-20-11-14-23-16-25-20)22(36(31,32)34-28-21-12-15-24-17-26-21)13-5-4-8-19(22)10-9-18-6-2-1-3-7-18/h1-8,11-17,19H,9-10H2,(H,23,25,27)(H,24,26,28)