4-[[azanyl-(4,6-dimethylpyrimidin-2-yl)azaniumylidene-methyl]amino]benzenesulfonate

Systemtic Name: 4-[[azanyl-(4,6-dimethylpyrimidin-2-yl)azaniumylidene-methyl]amino]benzenesulfonate Openeye Name: 4-[[amino-(4,6-dimethylpyrimidin-2-yl)iminio-methyl]amino]benzenesulfonate CAS Name: 4-[[amino-[(4,6-dimethyl-2-pyrimidinyl)iminio]methyl]amino]benzenesulfonate IUPAC Name: 4-[[amino-(4,6-dimethylpyrimidin-2-yl)azaniumylidenemethyl]amino]benzenesulfonate Traditional Name: 4-[[amino-(4,6-dimethylpyrimidin-2-yl)iminio-methyl]amino]besylate Formula: C13H15N5O3S MolecularWeight: 321.3549

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)[NH+]=C(N)NC2=CC=C(C=C2)S(=O)(=O)[O-])C

Isomeric SMILES

CC1=CC(=NC(=N1)[NH+]=C(N)NC2=CC=C(C=C2)S(=O)(=O)[O-])C

InChI

InChI=1S/C13H15N5O3S/c1-8-7-9(2)16-13(15-8)18-12(14)17-10-3-5-11(6-4-10)22(19,20)21/h3-7H,1-2H3,(H,19,20,21)(H3,14,15,16,17,18)