(4-propan-2-ylphenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate

Systemtic Name: (4-propan-2-ylphenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate Openeye Name: (4-isopropylphenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate CAS Name: 3-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]benzoic acid (4-propan-2-ylphenyl) ester IUPAC Name: (4-propan-2-ylphenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate Traditional Name: 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoic acid p-cumenyl ester Formula: C21H27N2O4S+ MolecularWeight: 403.51508

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N2O4S/c1-16(2)17-7-9-19(10-8-17)27-21(24)18-5-4-6-20(15-18)28(25,26)23-13-11-22(3)12-14-23/h4-10,15-16H,11-14H2,1-3H3/p+1