disodium 1-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]amino]-3-phenyl-propane-1,3-disulfonate

Systemtic Name: disodium 1-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]amino]-3-phenyl-propane-1,3-disulfonate Openeye Name: disodium 1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3-phenyl-propane-1,3-disulfonate CAS Name: disodium 1-[4-[(2,6-dimethyl-4-pyrimidinyl)sulfamoyl]anilino]-3-phenylpropane-1,3-disulfonate IUPAC Name: disodium 1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3-phenylpropane-1,3-disulfonate Traditional Name: disodium 1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3-phenyl-propane-1,3-disulfonate Formula: C21H22N4Na2O8S3 MolecularWeight: 600.59592

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)NC(CC(C3=CC=CC=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)NC(CC(C3=CC=CC=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C21H24N4O8S3.2Na/c1-14-12-20(23-15(2)22-14)25-34(26,27)18-10-8-17(9-11-18)24-21(36(31,32)33)13-19(35(28,29)30)16-6-4-3-5-7-16;;/h3-12,19,21,24H,13H2,1-2H3,(H,22,23,25)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2