ethyl 6-[4-[(2R)-1-[(2-bromanyl-4-methyl-phenyl)amino]-1-oxidanylidene-propan-2-yl]piperazin-4-ium-1-yl]pyridine-3-carboxylate

Systemtic Name: ethyl 6-[4-[(2R)-1-[(2-bromanyl-4-methyl-phenyl)amino]-1-oxidanylidene-propan-2-yl]piperazin-4-ium-1-yl]pyridine-3-carboxylate Openeye Name: ethyl 6-[4-[(1R)-2-(2-bromo-4-methyl-anilino)-1-methyl-2-oxo-ethyl]piperazin-4-ium-1-yl]pyridine-3-carboxylate CAS Name: 6-[4-[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-1-piperazin-4-iumyl]-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 6-[4-[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-yl]pyridine-3-carboxylate Traditional Name: 6-[4-[(1R)-2-(2-bromo-4-methyl-anilino)-2-keto-1-methyl-ethyl]piperazin-4-ium-1-yl]nicotinic acid ethyl ester Formula: C22H28BrN4O3+ MolecularWeight: 476.38672

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(C=C1)N2CC[NH+](CC2)C(C)C(=O)NC3=C(C=C(C=C3)C)Br

Isomeric SMILES

CCOC(=O)C1=CN=C(C=C1)N2CC[NH+](CC2)[C@H](C)C(=O)NC3=C(C=C(C=C3)C)Br

InChI

InChI=1S/C22H27BrN4O3/c1-4-30-22(29)17-6-8-20(24-14-17)27-11-9-26(10-12-27)16(3)21(28)25-19-7-5-15(2)13-18(19)23/h5-8,13-14,16H,4,9-12H2,1-3H3,(H,25,28)/p+1/t16-/m1/s1