butyl 4-[2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]ethanoylamino]benzoate

Systemtic Name: butyl 4-[2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: butyl 4-[[2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]benzoate CAS Name: 4-[[2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)thio]-1-oxoethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[[2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 4-[[2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)thio]acetyl]amino]benzoic acid butyl ester Formula: C21H24N3O3S+ MolecularWeight: 398.49856

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=[N+](C3=CC=CC=C3N2)C

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=[N+](C3=CC=CC=C3N2)C

InChI

InChI=1S/C21H23N3O3S/c1-3-4-13-27-20(26)15-9-11-16(12-10-15)22-19(25)14-28-21-23-17-7-5-6-8-18(17)24(21)2/h5-12H,3-4,13-14H2,1-2H3,(H,22,25,26)/p+1