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

Systemtic Name: methyl 3-[(5-bromanyl-2-methoxy-phenyl)carbonylamino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-[(5-bromo-2-methoxy-benzoyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate CAS Name: 3-[[(5-bromo-2-methoxyphenyl)-oxomethyl]amino]-4-(4-methyl-1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(5-bromo-2-methoxybenzoyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-[(5-bromo-2-methoxy-benzoyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C21H25BrN3O4+ MolecularWeight: 463.3449

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24BrN3O4/c1-24-8-10-25(11-9-24)18-6-4-14(21(27)29-3)12-17(18)23-20(26)16-13-15(22)5-7-19(16)28-2/h4-7,12-13H,8-11H2,1-3H3,(H,23,26)/p+1