methyl 4-[2-oxidanyl-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propoxy]benzoate iodide

Systemtic Name: methyl 4-[2-oxidanyl-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propoxy]benzoate iodide Openeye Name: methyl 4-[2-hydroxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propoxy]benzoate iodide CAS Name: 4-[2-hydroxy-3-(3,5,6-trimethyl-1-benzimidazol-3-iumyl)propoxy]benzoic acid methyl ester iodide IUPAC Name: methyl 4-[2-hydroxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propoxy]benzoate iodide Traditional Name: 4-[2-hydroxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propoxy]benzoic acid methyl ester iodide Formula: C21H25IN2O4 MolecularWeight: 496.33867

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1C)[N+](=CN2CC(COC3=CC=C(C=C3)C(=O)OC)O)C.[I-]

Isomeric SMILES

CC1=CC2=C(C=C1C)[N+](=CN2CC(COC3=CC=C(C=C3)C(=O)OC)O)C.[I-]

InChI

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