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

Systemtic Name: 4-methylpyrimidin-1-ium-1,2-diamine; 2,4,6-trimethylbenzenesulfonate Openeye Name: 4-methylpyrimidin-1-ium-1,2-diamine; 2,4,6-trimethylbenzenesulfonate CAS Name: 4-methylpyrimidin-1-ium-1,2-diamine; 2,4,6-trimethylbenzenesulfonate IUPAC Name: 4-methylpyrimidin-1-ium-1,2-diamine; 2,4,6-trimethylbenzenesulfonate Traditional Name: (1-amino-4-methyl-pyrimidin-1-ium-2-yl)amine; 2,4,6-trimethylbesylate Formula: C14H20N4O3S MolecularWeight: 324.3986

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H12O3S.C5H8N4/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-4-2-3-9(7)5(6)8-4/h4-5H,1-3H3,(H,10,11,12);2-3,6H,7H2,1H3