3-[3-(3-methyl-2-propan-2-yl-benzimidazol-3-ium-1-yl)-2-oxidanyl-propoxy]benzoic acid

Systemtic Name: 3-[3-(3-methyl-2-propan-2-yl-benzimidazol-3-ium-1-yl)-2-oxidanyl-propoxy]benzoic acid Openeye Name: 3-[2-hydroxy-3-(2-isopropyl-3-methyl-benzimidazol-3-ium-1-yl)propoxy]benzoic acid CAS Name: 3-[2-hydroxy-3-(3-methyl-2-propan-2-yl-1-benzimidazol-3-iumyl)propoxy]benzoic acid IUPAC Name: 3-[2-hydroxy-3-(3-methyl-2-propan-2-ylbenzimidazol-3-ium-1-yl)propoxy]benzoic acid Traditional Name: 3-[2-hydroxy-3-(2-isopropyl-3-methyl-benzimidazol-3-ium-1-yl)propoxy]benzoic acid Formula: C21H25N2O4+ MolecularWeight: 369.4342

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=[N+](C2=CC=CC=C2N1CC(COC3=CC=CC(=C3)C(=O)O)O)C

Isomeric SMILES

CC(C)C1=[N+](C2=CC=CC=C2N1CC(COC3=CC=CC(=C3)C(=O)O)O)C

InChI

InChI=1S/C21H24N2O4/c1-14(2)20-22(3)18-9-4-5-10-19(18)23(20)12-16(24)13-27-17-8-6-7-15(11-17)21(25)26/h4-11,14,16,24H,12-13H2,1-3H3/p+1