2-[4-[[4-(3-oxidanylidene-1H-isoindol-2-yl)-2-propyl-1H-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate chloride

Systemtic Name: 2-[4-[[4-(3-oxidanylidene-1H-isoindol-2-yl)-2-propyl-1H-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate chloride Openeye Name: 2-[4-[[4-(1-oxoisoindolin-2-yl)-2-propyl-1H-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate chloride CAS Name: 2-[4-[[4-(3-oxo-1H-isoindol-2-yl)-2-propyl-1H-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate chloride IUPAC Name: 2-[4-[[4-(3-oxo-1H-isoindol-2-yl)-2-propyl-1H-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate chloride Traditional Name: 2-[4-[[4-(1-ketoisoindolin-2-yl)-2-propyl-1H-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate chloride Formula: C32H27ClN3O3- MolecularWeight: 537.02808

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NC2=C(C=CC=C2[NH+]1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)[O-])N5CC6=CC=CC=C6C5=O.[Cl-]

Isomeric SMILES

CCCC1=NC2=C(C=CC=C2[NH+]1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)[O-])N5CC6=CC=CC=C6C5=O.[Cl-]

InChI

InChI=1S/C32H27N3O3.ClH/c1-2-8-29-33-30-27(13-7-14-28(30)35-20-23-9-3-4-11-25(23)31(35)36)34(29)19-21-15-17-22(18-16-21)24-10-5-6-12-26(24)32(37)38;/h3-7,9-18H,2,8,19-20H2,1H3,(H,37,38);1H/p-1