methyl (3S)-4-[(2-bromanyl-4-methyl-phenyl)amino]-3-(4-methylpiperazine-1,4-diium-1-yl)-4-oxidanylidene-butanoate

Systemtic Name: methyl (3S)-4-[(2-bromanyl-4-methyl-phenyl)amino]-3-(4-methylpiperazine-1,4-diium-1-yl)-4-oxidanylidene-butanoate Openeye Name: methyl (3S)-4-(2-bromo-4-methyl-anilino)-3-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-butanoate CAS Name: (3S)-4-(2-bromo-4-methylanilino)-3-(4-methyl-1-piperazine-1,4-diiumyl)-4-oxobutanoic acid methyl ester IUPAC Name: methyl (3S)-4-(2-bromo-4-methylanilino)-3-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate Traditional Name: (3S)-4-(2-bromo-4-methyl-anilino)-4-keto-3-(4-methylpiperazine-1,4-diium-1-yl)butyric acid methyl ester Formula: C17H26BrN3O3+2 MolecularWeight: 400.31064

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=O)C(CC(=O)OC)[NH+]2CC[NH+](CC2)C)Br

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)[C@H](CC(=O)OC)[NH+]2CC[NH+](CC2)C)Br

InChI

InChI=1S/C17H24BrN3O3/c1-12-4-5-14(13(18)10-12)19-17(23)15(11-16(22)24-3)21-8-6-20(2)7-9-21/h4-5,10,15H,6-9,11H2,1-3H3,(H,19,23)/p+2/t15-/m0/s1