ethyl 3-[2-(2-ethoxy-2-oxidanylidene-ethyl)-3H-benzimidazol-1-ium-1-yl]propanoate chloride hydrate

Systemtic Name: ethyl 3-[2-(2-ethoxy-2-oxidanylidene-ethyl)-3H-benzimidazol-1-ium-1-yl]propanoate chloride hydrate Openeye Name: ethyl 3-[2-(2-ethoxy-2-oxo-ethyl)-3H-benzimidazol-1-ium-1-yl]propanoate chloride hydrate CAS Name: 3-[2-(2-ethoxy-2-oxoethyl)-3H-benzimidazol-1-ium-1-yl]propanoic acid ethyl ester chloride hydrate IUPAC Name: ethyl 3-[2-(2-ethoxy-2-oxoethyl)-3H-benzimidazol-1-ium-1-yl]propanoate chloride hydrate Traditional Name: 3-[2-(2-ethoxy-2-keto-ethyl)-3H-benzimidazol-1-ium-1-yl]propionic acid ethyl ester chloride hydrate Formula: C16H23ClN2O5 MolecularWeight: 358.81722

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC[N+]1=C(NC2=CC=CC=C21)CC(=O)OCC.O.[Cl-]

Isomeric SMILES

CCOC(=O)CC[N+]1=C(NC2=CC=CC=C21)CC(=O)OCC.O.[Cl-]

InChI

InChI=1S/C16H20N2O4.ClH.H2O/c1-3-21-15(19)9-10-18-13-8-6-5-7-12(13)17-14(18)11-16(20)22-4-2;;/h5-8H,3-4,9-11H2,1-2H3;1H;1H2