ethyl 3-[(3-bromophenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate

Systemtic Name: ethyl 3-[(3-bromophenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(3-bromobenzoyl)amino]benzoate CAS Name: 3-[[(3-bromophenyl)-oxomethyl]amino]-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(3-bromobenzoyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(3-bromobenzoyl)amino]benzoic acid ethyl ester Formula: C27H29BrN3O3+ MolecularWeight: 523.44146

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CC=CC=C3)NC(=O)C4=CC(=CC=C4)Br

Isomeric SMILES

CCOC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CC=CC=C3)NC(=O)C4=CC(=CC=C4)Br

InChI

InChI=1S/C27H28BrN3O3/c1-2-34-27(33)22-11-12-25(24(18-22)29-26(32)21-9-6-10-23(28)17-21)31-15-13-30(14-16-31)19-20-7-4-3-5-8-20/h3-12,17-18H,2,13-16,19H2,1H3,(H,29,32)/p+1