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

Systemtic Name: 2-[(2S)-2-oxidanyl-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propoxy]benzoate Openeye Name: 2-[(2S)-2-hydroxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propoxy]benzoate CAS Name: 2-[(2S)-2-hydroxy-3-(3,5,6-trimethyl-1-benzimidazol-3-iumyl)propoxy]benzoate IUPAC Name: 2-[(2S)-2-hydroxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propoxy]benzoate Traditional Name: 2-[(2S)-2-hydroxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propoxy]benzoate Formula: C20H22N2O4 MolecularWeight: 354.39968

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1C)[N+](=CN2CC(COC3=CC=CC=C3C(=O)[O-])O)C

Isomeric SMILES

CC1=CC2=C(C=C1C)[N+](=CN2C[C@@H](COC3=CC=CC=C3C(=O)[O-])O)C

InChI

InChI=1S/C20H22N2O4/c1-13-8-17-18(9-14(13)2)22(12-21(17)3)10-15(23)11-26-19-7-5-4-6-16(19)20(24)25/h4-9,12,15,23H,10-11H2,1-3H3/t15-/m0/s1