2-(3-azanyl-2-methyl-benzimidazol-1-ium-1-yl)-N-prop-2-ynyl-ethanamide; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: 2-(3-azanyl-2-methyl-benzimidazol-1-ium-1-yl)-N-prop-2-ynyl-ethanamide; 2,4,6-trimethylbenzenesulfonate Openeye Name: 2-(3-amino-2-methyl-benzimidazol-1-ium-1-yl)-N-prop-2-ynyl-acetamide; 2,4,6-trimethylbenzenesulfonate CAS Name: 2-(3-amino-2-methyl-1-benzimidazol-1-iumyl)-N-prop-2-ynylacetamide; 2,4,6-trimethylbenzenesulfonate IUPAC Name: 2-(3-amino-2-methylbenzimidazol-1-ium-1-yl)-N-prop-2-ynylacetamide; 2,4,6-trimethylbenzenesulfonate Traditional Name: 2-(3-amino-2-methyl-benzimidazol-1-ium-1-yl)-N-propargyl-acetamide; 2,4,6-trimethylbesylate Formula: C22H26N4O4S MolecularWeight: 442.53124

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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)CC(=O)NCC#C

Isomeric SMILES

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

InChI

InChI=1S/C13H14N4O.C9H12O3S/c1-3-8-15-13(18)9-16-10(2)17(14)12-7-5-4-6-11(12)16;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h1,4-7H,8-9,14H2,2H3;4-5H,1-3H3,(H,10,11,12)