N-[2-(3-azanyl-2-methyl-benzimidazol-1-ium-1-yl)ethyl]ethanamide; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: N-[2-(3-azanyl-2-methyl-benzimidazol-1-ium-1-yl)ethyl]ethanamide; 2,4,6-trimethylbenzenesulfonate Openeye Name: N-[2-(3-amino-2-methyl-benzimidazol-1-ium-1-yl)ethyl]acetamide; 2,4,6-trimethylbenzenesulfonate CAS Name: N-[2-(3-amino-2-methyl-1-benzimidazol-1-iumyl)ethyl]acetamide; 2,4,6-trimethylbenzenesulfonate IUPAC Name: N-[2-(3-amino-2-methylbenzimidazol-1-ium-1-yl)ethyl]acetamide; 2,4,6-trimethylbenzenesulfonate Traditional Name: N-[2-(3-amino-2-methyl-benzimidazol-1-ium-1-yl)ethyl]acetamide; 2,4,6-trimethylbesylate Formula: C21H28N4O4S MolecularWeight: 432.53642

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H16N4O.C9H12O3S/c1-9(17)14-7-8-15-10(2)16(13)12-6-4-3-5-11(12)15;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h3-6H,7-8,13H2,1-2H3;4-5H,1-3H3,(H,10,11,12)