ethyl 3-[(5-bromanylfuran-2-yl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate

Systemtic Name: ethyl 3-[(5-bromanylfuran-2-yl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(5-bromofuran-2-carbonyl)amino]benzoate CAS Name: 3-[[(5-bromo-2-furanyl)-oxomethyl]amino]-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(5-bromofuran-2-carbonyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(5-bromo-2-furoyl)amino]benzoic acid ethyl ester Formula: C25H27BrN3O4+ MolecularWeight: 513.40358

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CC=CC=C3)NC(=O)C4=CC=C(O4)Br

Isomeric SMILES

CCOC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CC=CC=C3)NC(=O)C4=CC=C(O4)Br

InChI

InChI=1S/C25H26BrN3O4/c1-2-32-25(31)19-8-9-21(20(16-19)27-24(30)22-10-11-23(26)33-22)29-14-12-28(13-15-29)17-18-6-4-3-5-7-18/h3-11,16H,2,12-15,17H2,1H3,(H,27,30)/p+1