(3-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: (3-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: (3-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(4-benzylpiperazin-4-ium-1-yl)sulfonylbenzoate CAS Name: 3-[[4-(phenylmethyl)-1-piperazin-4-iumyl]sulfonyl]benzoic acid (3-butyl-1,2,4-oxadiazol-5-yl)methyl ester IUPAC Name: (3-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(4-benzylpiperazin-4-ium-1-yl)sulfonylbenzoate Traditional Name: 3-(4-benzylpiperazin-4-ium-1-yl)sulfonylbenzoic acid (3-butyl-1,2,4-oxadiazol-5-yl)methyl ester Formula: C25H31N4O5S+ MolecularWeight: 499.60244

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NOC(=N1)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CCCCC1=NOC(=N1)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C25H30N4O5S/c1-2-3-12-23-26-24(34-27-23)19-33-25(30)21-10-7-11-22(17-21)35(31,32)29-15-13-28(14-16-29)18-20-8-5-4-6-9-20/h4-11,17H,2-3,12-16,18-19H2,1H3/p+1