2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-benzimidazol-1-ium ethanoate

Systemtic Name: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-benzimidazol-1-ium ethanoate Openeye Name: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-benzimidazol-1-ium acetate CAS Name: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-benzimidazol-1-ium acetate IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-benzimidazol-1-ium acetate Traditional Name: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-benzimidazol-1-ium acetate Formula: C18H18N2O4 MolecularWeight: 326.34652

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[O-].C1C(OC2=CC=CC=C2O1)CC3=NC4=CC=CC=C4[NH2+]3

Isomeric SMILES

CC(=O)[O-].C1C(OC2=CC=CC=C2O1)CC3=NC4=CC=CC=C4[NH2+]3

InChI

InChI=1S/C16H14N2O2.C2H4O2/c1-2-6-13-12(5-1)17-16(18-13)9-11-10-19-14-7-3-4-8-15(14)20-11;1-2(3)4/h1-8,11H,9-10H2,(H,17,18);1H3,(H,3,4)