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

Systemtic Name: ethyl 6-[4-[(2R)-1-[(3-bromophenyl)amino]-1-oxidanylidene-propan-2-yl]piperazin-4-ium-1-yl]pyridine-3-carboxylate Openeye Name: ethyl 6-[4-[(1R)-2-(3-bromoanilino)-1-methyl-2-oxo-ethyl]piperazin-4-ium-1-yl]pyridine-3-carboxylate CAS Name: 6-[4-[(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl]-1-piperazin-4-iumyl]-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 6-[4-[(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-yl]pyridine-3-carboxylate Traditional Name: 6-[4-[(1R)-2-(3-bromoanilino)-2-keto-1-methyl-ethyl]piperazin-4-ium-1-yl]nicotinic acid ethyl ester Formula: C21H26BrN4O3+ MolecularWeight: 462.36014

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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=CC(=CC=C3)Br

Isomeric SMILES

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

InChI

InChI=1S/C21H25BrN4O3/c1-3-29-21(28)16-7-8-19(23-14-16)26-11-9-25(10-12-26)15(2)20(27)24-18-6-4-5-17(22)13-18/h4-8,13-15H,3,9-12H2,1-2H3,(H,24,27)/p+1/t15-/m1/s1