(4-tert-butylphenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate

Systemtic Name: (4-tert-butylphenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate Openeye Name: (4-tert-butylphenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate CAS Name: 3-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]benzoic acid (4-tert-butylphenyl) ester IUPAC Name: (4-tert-butylphenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate Traditional Name: 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoic acid (4-tert-butylphenyl) ester Formula: C22H29N2O4S+ MolecularWeight: 417.54166

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28N2O4S/c1-22(2,3)18-8-10-19(11-9-18)28-21(25)17-6-5-7-20(16-17)29(26,27)24-14-12-23(4)13-15-24/h5-11,16H,12-15H2,1-4H3/p+1