ethyl 4-[3-[(4-bromanyl-3-methyl-phenyl)amino]-3-oxidanylidene-propyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[3-[(4-bromanyl-3-methyl-phenyl)amino]-3-oxidanylidene-propyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[3-(4-bromo-3-methyl-anilino)-3-oxo-propyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[3-(4-bromo-3-methyl-anilino)-3-keto-propyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C17H25BrN3O3+ MolecularWeight: 399.3027

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CCC(=O)NC2=CC(=C(C=C2)Br)C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CCC(=O)NC2=CC(=C(C=C2)Br)C

InChI

InChI=1S/C17H24BrN3O3/c1-3-24-17(23)21-10-8-20(9-11-21)7-6-16(22)19-14-4-5-15(18)13(2)12-14/h4-5,12H,3,6-11H2,1-2H3,(H,19,22)/p+1