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

Systemtic Name: methyl 3-[(5-bromanyl-2-methoxy-3-methyl-phenyl)carbonylamino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-[(5-bromo-2-methoxy-3-methyl-benzoyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate CAS Name: 3-[[(5-bromo-2-methoxy-3-methylphenyl)-oxomethyl]amino]-4-(4-methyl-1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(5-bromo-2-methoxy-3-methylbenzoyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-[(5-bromo-2-methoxy-3-methyl-benzoyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C22H27BrN3O4+ MolecularWeight: 477.37148

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC(=C1)Br)C(=O)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH+](CC3)C)OC

Isomeric SMILES

CC1=C(C(=CC(=C1)Br)C(=O)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH+](CC3)C)OC

InChI

InChI=1S/C22H26BrN3O4/c1-14-11-16(23)13-17(20(14)29-3)21(27)24-18-12-15(22(28)30-4)5-6-19(18)26-9-7-25(2)8-10-26/h5-6,11-13H,7-10H2,1-4H3,(H,24,27)/p+1