2-[[1-(cyanomethyl)-1-hexyl-imidazol-1-ium-2-yl]carbamoyl]benzoic acid

Systemtic Name: 2-[[1-(cyanomethyl)-1-hexyl-imidazol-1-ium-2-yl]carbamoyl]benzoic acid Openeye Name: 2-[[1-(cyanomethyl)-1-hexyl-imidazol-1-ium-2-yl]carbamoyl]benzoic acid CAS Name: 2-[[[1-(cyanomethyl)-1-hexyl-2-imidazol-1-iumyl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[1-(cyanomethyl)-1-hexylimidazol-1-ium-2-yl]carbamoyl]benzoic acid Traditional Name: 2-[[1-(cyanomethyl)-1-hexyl-imidazol-1-ium-2-yl]carbamoyl]benzoic acid Formula: C19H23N4O3+ MolecularWeight: 355.41092

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC[N+]1(C=CN=C1NC(=O)C2=CC=CC=C2C(=O)O)CC#N

Isomeric SMILES

CCCCCC[N+]1(C=CN=C1NC(=O)C2=CC=CC=C2C(=O)O)CC#N

InChI

InChI=1S/C19H22N4O3/c1-2-3-4-7-12-23(13-10-20)14-11-21-19(23)22-17(24)15-8-5-6-9-16(15)18(25)26/h5-6,8-9,11,14H,2-4,7,12-13H2,1H3,(H-,21,22,24,25,26)/p+1