propyl 4-[(2S)-3-(3-methylbenzimidazol-3-ium-1-yl)-2-oxidanyl-propoxy]benzoate

Systemtic Name: propyl 4-[(2S)-3-(3-methylbenzimidazol-3-ium-1-yl)-2-oxidanyl-propoxy]benzoate Openeye Name: propyl 4-[(2S)-2-hydroxy-3-(3-methylbenzimidazol-3-ium-1-yl)propoxy]benzoate CAS Name: 4-[(2S)-2-hydroxy-3-(3-methyl-1-benzimidazol-3-iumyl)propoxy]benzoic acid propyl ester IUPAC Name: propyl 4-[(2S)-2-hydroxy-3-(3-methylbenzimidazol-3-ium-1-yl)propoxy]benzoate Traditional Name: 4-[(2S)-2-hydroxy-3-(3-methylbenzimidazol-3-ium-1-yl)propoxy]benzoic acid propyl ester Formula: C21H25N2O4+ MolecularWeight: 369.4342

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC(=O)C1=CC=C(C=C1)OCC(CN2C=[N+](C3=CC=CC=C32)C)O

Isomeric SMILES

CCCOC(=O)C1=CC=C(C=C1)OC[C@H](CN2C=[N+](C3=CC=CC=C32)C)O

InChI

InChI=1S/C21H25N2O4/c1-3-12-26-21(25)16-8-10-18(11-9-16)27-14-17(24)13-23-15-22(2)19-6-4-5-7-20(19)23/h4-11,15,17,24H,3,12-14H2,1-2H3/q+1/t17-/m0/s1