ethyl 3-[2-[[2-[(2S)-butan-2-yl]phenyl]amino]-2-oxidanylidene-ethyl]-1-ethyl-2-methyl-benzimidazol-1-ium-5-carboxylate

Systemtic Name: ethyl 3-[2-[[2-[(2S)-butan-2-yl]phenyl]amino]-2-oxidanylidene-ethyl]-1-ethyl-2-methyl-benzimidazol-1-ium-5-carboxylate Openeye Name: ethyl 1-ethyl-2-methyl-3-[2-[2-[(1S)-1-methylpropyl]anilino]-2-oxo-ethyl]benzimidazol-1-ium-5-carboxylate CAS Name: 3-[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-1-ethyl-2-methyl-5-benzimidazol-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 3-[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate Traditional Name: 1-ethyl-3-[2-keto-2-[2-[(1S)-1-methylpropyl]anilino]ethyl]-2-methyl-benzimidazol-1-ium-5-carboxylic acid ethyl ester Formula: C25H32N3O3+ MolecularWeight: 422.53988

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=CC=C1NC(=O)CN2C(=[N+](C3=C2C=C(C=C3)C(=O)OCC)CC)C

Isomeric SMILES

CC[C@H](C)C1=CC=CC=C1NC(=O)CN2C(=[N+](C3=C2C=C(C=C3)C(=O)OCC)CC)C

InChI

InChI=1S/C25H31N3O3/c1-6-17(4)20-11-9-10-12-21(20)26-24(29)16-28-18(5)27(7-2)22-14-13-19(15-23(22)28)25(30)31-8-3/h9-15,17H,6-8,16H2,1-5H3/p+1/t17-/m0/s1