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

Systemtic Name: methyl 4-[3-(2-ethyl-3-methyl-benzimidazol-3-ium-1-yl)-2-oxidanyl-propoxy]benzoate iodide Openeye Name: methyl 4-[3-(2-ethyl-3-methyl-benzimidazol-3-ium-1-yl)-2-hydroxy-propoxy]benzoate iodide CAS Name: 4-[3-(2-ethyl-3-methyl-1-benzimidazol-3-iumyl)-2-hydroxypropoxy]benzoic acid methyl ester iodide IUPAC Name: methyl 4-[3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-2-hydroxypropoxy]benzoate iodide Traditional Name: 4-[3-(2-ethyl-3-methyl-benzimidazol-3-ium-1-yl)-2-hydroxy-propoxy]benzoic acid methyl ester iodide Formula: C21H25IN2O4 MolecularWeight: 496.33867

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=[N+](C2=CC=CC=C2N1CC(COC3=CC=C(C=C3)C(=O)OC)O)C.[I-]

Isomeric SMILES

CCC1=[N+](C2=CC=CC=C2N1CC(COC3=CC=C(C=C3)C(=O)OC)O)C.[I-]

InChI

InChI=1S/C21H25N2O4.HI/c1-4-20-22(2)18-7-5-6-8-19(18)23(20)13-16(24)14-27-17-11-9-15(10-12-17)21(25)26-3;/h5-12,16,24H,4,13-14H2,1-3H3;1H/q+1;/p-1