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

Systemtic Name: 4-bromanyl-2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate Openeye Name: 4-bromo-2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate CAS Name: 4-bromo-2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate IUPAC Name: 4-bromo-2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate Traditional Name: 4-bromo-2-[[(3-cetyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate Formula: C30H44BrN3O MolecularWeight: 542.59386

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C30H44BrN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-34-28-19-16-15-18-27(28)33-30(34)32-24-25-23-26(31)20-21-29(25)35/h15-16,18-21,23H,2-14,17,22,24H2,1H3,(H2,32,33,35)