(2-bromanyl-4-methyl-phenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate

Systemtic Name: (2-bromanyl-4-methyl-phenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate Openeye Name: (2-bromo-4-methyl-phenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate CAS Name: 3-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]benzoic acid (2-bromo-4-methylphenyl) ester IUPAC Name: (2-bromo-4-methylphenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate Traditional Name: 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoic acid (2-bromo-4-methyl-phenyl) ester Formula: C19H22BrN2O4S+ MolecularWeight: 454.35798

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H21BrN2O4S/c1-14-6-7-18(17(20)12-14)26-19(23)15-4-3-5-16(13-15)27(24,25)22-10-8-21(2)9-11-22/h3-7,12-13H,8-11H2,1-2H3/p+1