ethyl 3-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxidanylidene-propan-2-yl]-1-ethyl-2-methyl-benzimidazol-1-ium-5-carboxylate

Systemtic Name: ethyl 3-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxidanylidene-propan-2-yl]-1-ethyl-2-methyl-benzimidazol-1-ium-5-carboxylate Openeye Name: ethyl 3-[(1R)-2-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-ethyl]-1-ethyl-2-methyl-benzimidazol-1-ium-5-carboxylate CAS Name: 3-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1-ethyl-2-methyl-5-benzimidazol-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 3-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate Traditional Name: 3-[(1R)-2-(1,3-benzodioxol-5-ylamino)-2-keto-1-methyl-ethyl]-1-ethyl-2-methyl-benzimidazol-1-ium-5-carboxylic acid ethyl ester Formula: C23H26N3O5+ MolecularWeight: 424.46964

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(N(C2=C1C=CC(=C2)C(=O)OCC)C(C)C(=O)NC3=CC4=C(C=C3)OCO4)C

Isomeric SMILES

CC[N+]1=C(N(C2=C1C=CC(=C2)C(=O)OCC)[C@H](C)C(=O)NC3=CC4=C(C=C3)OCO4)C

InChI

InChI=1S/C23H25N3O5/c1-5-25-15(4)26(19-11-16(7-9-18(19)25)23(28)29-6-2)14(3)22(27)24-17-8-10-20-21(12-17)31-13-30-20/h7-12,14H,5-6,13H2,1-4H3/p+1/t14-/m1/s1