N-(4-bromanyl-2-methyl-phenyl)-2-[[6-(4-methylpiperazin-4-ium-1-yl)pyridin-3-yl]methylcarbamoylamino]ethanamide

Systemtic Name: N-(4-bromanyl-2-methyl-phenyl)-2-[[6-(4-methylpiperazin-4-ium-1-yl)pyridin-3-yl]methylcarbamoylamino]ethanamide Openeye Name: N-(4-bromo-2-methyl-phenyl)-2-[[6-(4-methylpiperazin-4-ium-1-yl)-3-pyridyl]methylcarbamoylamino]acetamide CAS Name: N-(4-bromo-2-methylphenyl)-2-[[[[6-(4-methyl-1-piperazin-4-iumyl)-3-pyridinyl]methylamino]-oxomethyl]amino]acetamide IUPAC Name: N-(4-bromo-2-methylphenyl)-2-[[6-(4-methylpiperazin-4-ium-1-yl)pyridin-3-yl]methylcarbamoylamino]acetamide Traditional Name: N-(4-bromo-2-methyl-phenyl)-2-[[6-(4-methylpiperazin-4-ium-1-yl)-3-pyridyl]methylcarbamoylamino]acetamide Formula: C21H28BrN6O2+ MolecularWeight: 476.39002

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)NC(=O)CNC(=O)NCC2=CN=C(C=C2)N3CC[NH+](CC3)C

Isomeric SMILES

CC1=C(C=CC(=C1)Br)NC(=O)CNC(=O)NCC2=CN=C(C=C2)N3CC[NH+](CC3)C

InChI

InChI=1S/C21H27BrN6O2/c1-15-11-17(22)4-5-18(15)26-20(29)14-25-21(30)24-13-16-3-6-19(23-12-16)28-9-7-27(2)8-10-28/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,26,29)(H2,24,25,30)/p+1