[2-oxidanylidene-2-[[4-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]amino]ethyl] 4-bromanyl-1H-pyrrole-2-carboxylate

Systemtic Name: [2-oxidanylidene-2-[[4-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]amino]ethyl] 4-bromanyl-1H-pyrrole-2-carboxylate Openeye Name: [2-[4-(4-benzylpiperazin-4-ium-1-yl)anilino]-2-oxo-ethyl] 4-bromo-1H-pyrrole-2-carboxylate CAS Name: 4-bromo-1H-pyrrole-2-carboxylic acid [2-oxo-2-[4-[4-(phenylmethyl)-1-piperazin-4-iumyl]anilino]ethyl] ester IUPAC Name: [2-[4-(4-benzylpiperazin-4-ium-1-yl)anilino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate Traditional Name: 4-bromo-1H-pyrrole-2-carboxylic acid [2-[4-(4-benzylpiperazin-4-ium-1-yl)anilino]-2-keto-ethyl] ester Formula: C24H26BrN4O3+ MolecularWeight: 498.39224

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=CC=C(C=C3)NC(=O)COC(=O)C4=CC(=CN4)Br

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=CC=C(C=C3)NC(=O)COC(=O)C4=CC(=CN4)Br

InChI

InChI=1S/C24H25BrN4O3/c25-19-14-22(26-15-19)24(31)32-17-23(30)27-20-6-8-21(9-7-20)29-12-10-28(11-13-29)16-18-4-2-1-3-5-18/h1-9,14-15,26H,10-13,16-17H2,(H,27,30)/p+1