ethyl 2-(3-azanyl-2-methyl-benzimidazol-1-ium-1-yl)ethanoate; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: ethyl 2-(3-azanyl-2-methyl-benzimidazol-1-ium-1-yl)ethanoate; 2,4,6-trimethylbenzenesulfonate Openeye Name: ethyl 2-(3-amino-2-methyl-benzimidazol-1-ium-1-yl)acetate; 2,4,6-trimethylbenzenesulfonate CAS Name: 2-(3-amino-2-methyl-1-benzimidazol-1-iumyl)acetic acid ethyl ester; 2,4,6-trimethylbenzenesulfonate IUPAC Name: ethyl 2-(3-amino-2-methylbenzimidazol-1-ium-1-yl)acetate; 2,4,6-trimethylbenzenesulfonate Traditional Name: 2-(3-amino-2-methyl-benzimidazol-1-ium-1-yl)acetic acid ethyl ester; 2,4,6-trimethylbesylate Formula: C21H27N3O5S MolecularWeight: 433.52118

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C[N+]1=C(N(C2=CC=CC=C21)N)C.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

Isomeric SMILES

CCOC(=O)C[N+]1=C(N(C2=CC=CC=C21)N)C.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

InChI

InChI=1S/C12H16N3O2.C9H12O3S/c1-3-17-12(16)8-14-9(2)15(13)11-7-5-4-6-10(11)14;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-7H,3,8,13H2,1-2H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1