2-methylbenzimidazol-3-ium-1,3-diamine; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: 2-methylbenzimidazol-3-ium-1,3-diamine; 2,4,6-trimethylbenzenesulfonate Openeye Name: 2-methylbenzimidazol-3-ium-1,3-diamine; 2,4,6-trimethylbenzenesulfonate CAS Name: 2-methylbenzimidazol-3-ium-1,3-diamine; 2,4,6-trimethylbenzenesulfonate IUPAC Name: 2-methylbenzimidazol-3-ium-1,3-diamine; 2,4,6-trimethylbenzenesulfonate Traditional Name: (3-amino-2-methyl-benzimidazol-1-ium-1-yl)amine; 2,4,6-trimethylbesylate Formula: C17H22N4O3S MolecularWeight: 362.44658

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.CC1=[N+](C2=CC=CC=C2N1N)N

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.CC1=[N+](C2=CC=CC=C2N1N)N

InChI

InChI=1S/C9H12O3S.C8H11N4/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-6-11(9)7-4-2-3-5-8(7)12(6)10/h4-5H,1-3H3,(H,10,11,12);2-5H,9-10H2,1H3/q;+1/p-1