methyl 4-[3-(3-methylbenzimidazol-3-ium-1-yl)-2-oxidanyl-propoxy]benzoate iodide

Systemtic Name: methyl 4-[3-(3-methylbenzimidazol-3-ium-1-yl)-2-oxidanyl-propoxy]benzoate iodide Openeye Name: methyl 4-[2-hydroxy-3-(3-methylbenzimidazol-3-ium-1-yl)propoxy]benzoate iodide CAS Name: 4-[2-hydroxy-3-(3-methyl-1-benzimidazol-3-iumyl)propoxy]benzoic acid methyl ester iodide IUPAC Name: methyl 4-[2-hydroxy-3-(3-methylbenzimidazol-3-ium-1-yl)propoxy]benzoate iodide Traditional Name: 4-[2-hydroxy-3-(3-methylbenzimidazol-3-ium-1-yl)propoxy]benzoic acid methyl ester iodide Formula: C19H21IN2O4 MolecularWeight: 468.28551

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CN(C2=CC=CC=C21)CC(COC3=CC=C(C=C3)C(=O)OC)O.[I-]

Isomeric SMILES

C[N+]1=CN(C2=CC=CC=C21)CC(COC3=CC=C(C=C3)C(=O)OC)O.[I-]

InChI

InChI=1S/C19H21N2O4.HI/c1-20-13-21(18-6-4-3-5-17(18)20)11-15(22)12-25-16-9-7-14(8-10-16)19(23)24-2;/h3-10,13,15,22H,11-12H2,1-2H3;1H/q+1;/p-1