pyrimidin-1-ium-1,2-diamine; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: pyrimidin-1-ium-1,2-diamine; 2,4,6-trimethylbenzenesulfonate Openeye Name: pyrimidin-1-ium-1,2-diamine; 2,4,6-trimethylbenzenesulfonate CAS Name: pyrimidin-1-ium-1,2-diamine; 2,4,6-trimethylbenzenesulfonate IUPAC Name: pyrimidin-1-ium-1,2-diamine; 2,4,6-trimethylbenzenesulfonate Traditional Name: (1-aminopyrimidin-1-ium-2-yl)amine; 2,4,6-trimethylbesylate Formula: C13H18N4O3S MolecularWeight: 310.37202

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.C1=CN=C([N+](=C1)N)N

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.C1=CN=C([N+](=C1)N)N

InChI

InChI=1S/C9H12O3S.C4H6N4/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;5-4-7-2-1-3-8(4)6/h4-5H,1-3H3,(H,10,11,12);1-3,5H,6H2