2-[2-[2-azanyl-1-(carboxymethyl)-1-hexyl-imidazol-1-ium-4-yl]carbonylphenyl]ethanoic acid

Systemtic Name: 2-[2-[2-azanyl-1-(carboxymethyl)-1-hexyl-imidazol-1-ium-4-yl]carbonylphenyl]ethanoic acid Openeye Name: 2-[2-[2-amino-1-(carboxymethyl)-1-hexyl-imidazol-1-ium-4-carbonyl]phenyl]acetic acid CAS Name: 2-[2-[[2-amino-1-(carboxymethyl)-1-hexyl-4-imidazol-1-iumyl]-oxomethyl]phenyl]acetic acid IUPAC Name: 2-[2-[2-amino-1-(carboxymethyl)-1-hexylimidazol-1-ium-4-carbonyl]phenyl]acetic acid Traditional Name: 2-[2-[2-amino-1-(carboxymethyl)-1-hexyl-imidazol-1-ium-4-carbonyl]phenyl]acetic acid Formula: C20H26N3O5+ MolecularWeight: 388.43754

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC[N+]1(C=C(N=C1N)C(=O)C2=CC=CC=C2CC(=O)O)CC(=O)O

Isomeric SMILES

CCCCCC[N+]1(C=C(N=C1N)C(=O)C2=CC=CC=C2CC(=O)O)CC(=O)O

InChI

InChI=1S/C20H25N3O5/c1-2-3-4-7-10-23(13-18(26)27)12-16(22-20(23)21)19(28)15-9-6-5-8-14(15)11-17(24)25/h5-6,8-9,12H,2-4,7,10-11,13H2,1H3,(H3-,21,22,24,25,26,27)/p+1