2-[[1-(carboxymethyl)-1-hexyl-imidazol-1-ium-2-yl]carbamoyl]-5-methyl-benzoic acid

Systemtic Name: 2-[[1-(carboxymethyl)-1-hexyl-imidazol-1-ium-2-yl]carbamoyl]-5-methyl-benzoic acid Openeye Name: 2-[[1-(carboxymethyl)-1-hexyl-imidazol-1-ium-2-yl]carbamoyl]-5-methyl-benzoic acid CAS Name: 2-[[[1-(carboxymethyl)-1-hexyl-2-imidazol-1-iumyl]amino]-oxomethyl]-5-methylbenzoic acid IUPAC Name: 2-[[1-(carboxymethyl)-1-hexylimidazol-1-ium-2-yl]carbamoyl]-5-methylbenzoic acid Traditional Name: 2-[[1-(carboxymethyl)-1-hexyl-imidazol-1-ium-2-yl]carbamoyl]-5-methyl-benzoic acid Formula: C20H26N3O5+ MolecularWeight: 388.43754

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N3O5/c1-3-4-5-6-10-23(13-17(24)25)11-9-21-20(23)22-18(26)15-8-7-14(2)12-16(15)19(27)28/h7-9,11-12H,3-6,10,13H2,1-2H3,(H2-,21,22,24,25,26,27,28)/p+1