methyl 3-[(5-bromanyl-2-chloranyl-phenyl)carbonylamino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate

Systemtic Name: methyl 3-[(5-bromanyl-2-chloranyl-phenyl)carbonylamino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-[(5-bromo-2-chloro-benzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate CAS Name: 3-[[(5-bromo-2-chlorophenyl)-oxomethyl]amino]-4-(4-ethyl-1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(5-bromo-2-chlorobenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-[(5-bromo-2-chloro-benzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C21H24BrClN3O3+ MolecularWeight: 481.79056

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)C3=C(C=CC(=C3)Br)Cl

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)C3=C(C=CC(=C3)Br)Cl

InChI

InChI=1S/C21H23BrClN3O3/c1-3-25-8-10-26(11-9-25)19-7-4-14(21(28)29-2)12-18(19)24-20(27)16-13-15(22)5-6-17(16)23/h4-7,12-13H,3,8-11H2,1-2H3,(H,24,27)/p+1