4-bromanyl-2-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate

Systemtic Name: 4-bromanyl-2-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate Openeye Name: 4-bromo-2-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate CAS Name: 4-bromo-2-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate IUPAC Name: 4-bromo-2-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate Traditional Name: 4-bromo-2-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate Formula: C21H26BrN3O MolecularWeight: 416.35464

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC[N+]1=C(NC2=CC=CC=C21)NCC3=C(C=CC(=C3)Br)[O-]

Isomeric SMILES

CCCCCCC[N+]1=C(NC2=CC=CC=C21)NCC3=C(C=CC(=C3)Br)[O-]

InChI

InChI=1S/C21H26BrN3O/c1-2-3-4-5-8-13-25-19-10-7-6-9-18(19)24-21(25)23-15-16-14-17(22)11-12-20(16)26/h6-7,9-12,14H,2-5,8,13,15H2,1H3,(H2,23,24,26)