ethyl 3-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]-1-ethyl-2-methyl-benzimidazol-1-ium-5-carboxylate

Systemtic Name: ethyl 3-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]-1-ethyl-2-methyl-benzimidazol-1-ium-5-carboxylate Openeye Name: ethyl 3-[2-(1-adamantylamino)-2-oxo-ethyl]-1-ethyl-2-methyl-benzimidazol-1-ium-5-carboxylate CAS Name: 3-[2-(1-adamantylamino)-2-oxoethyl]-1-ethyl-2-methyl-5-benzimidazol-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 3-[2-(1-adamantylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate Traditional Name: 3-[2-(1-adamantylamino)-2-keto-ethyl]-1-ethyl-2-methyl-benzimidazol-1-ium-5-carboxylic acid ethyl ester Formula: C25H34N3O3+ MolecularWeight: 424.55576

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(N(C2=C1C=CC(=C2)C(=O)OCC)CC(=O)NC34CC5CC(C3)CC(C5)C4)C

Isomeric SMILES

CC[N+]1=C(N(C2=C1C=CC(=C2)C(=O)OCC)CC(=O)NC34CC5CC(C3)CC(C5)C4)C

InChI

InChI=1S/C25H33N3O3/c1-4-27-16(3)28(22-11-20(6-7-21(22)27)24(30)31-5-2)15-23(29)26-25-12-17-8-18(13-25)10-19(9-17)14-25/h6-7,11,17-19H,4-5,8-10,12-15H2,1-3H3/p+1