methyl 5-[[[4-[(5-bromanylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]carbonylamino]methyl]-2-methoxy-benzoate

Systemtic Name: methyl 5-[[[4-[(5-bromanylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]carbonylamino]methyl]-2-methoxy-benzoate Openeye Name: methyl 5-[[[4-[(5-bromo-2-thienyl)methyl]piperazin-4-ium-1-carbonyl]amino]methyl]-2-methoxy-benzoate CAS Name: 5-[[[[4-[(5-bromo-2-thiophenyl)methyl]-1-piperazin-4-iumyl]-oxomethyl]amino]methyl]-2-methoxybenzoic acid methyl ester IUPAC Name: methyl 5-[[[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]amino]methyl]-2-methoxybenzoate Traditional Name: 5-[[[4-[(5-bromo-2-thienyl)methyl]piperazin-4-ium-1-carbonyl]amino]methyl]-2-methoxy-benzoic acid methyl ester Formula: C20H25BrN3O4S+ MolecularWeight: 483.3992

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC(=O)N2CC[NH+](CC2)CC3=CC=C(S3)Br)C(=O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CNC(=O)N2CC[NH+](CC2)CC3=CC=C(S3)Br)C(=O)OC

InChI

InChI=1S/C20H24BrN3O4S/c1-27-17-5-3-14(11-16(17)19(25)28-2)12-22-20(26)24-9-7-23(8-10-24)13-15-4-6-18(21)29-15/h3-6,11H,7-10,12-13H2,1-2H3,(H,22,26)/p+1