2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-6-prop-2-enyl-phenolate

Systemtic Name: 2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-6-prop-2-enyl-phenolate Openeye Name: 2-allyl-6-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate CAS Name: 2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-6-prop-2-enylphenolate IUPAC Name: 2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-6-prop-2-enylphenolate Traditional Name: 2-allyl-6-[[(3-cetyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate Formula: C33H49N3O MolecularWeight: 503.76166

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C33H49N3O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-26-36-31-25-18-17-24-30(31)35-33(36)34-27-29-23-20-22-28(21-4-2)32(29)37/h4,17-18,20,22-25H,2-3,5-16,19,21,26-27H2,1H3,(H2,34,35,37)