ethyl 4-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)sulfonylbenzoate CAS Name: 4-[[4-(phenylmethyl)-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)sulfonylbenzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)sulfonylbenzoic acid ethyl ester Formula: C20H25N2O4S+ MolecularWeight: 389.4885

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C20H24N2O4S/c1-2-26-20(23)18-8-10-19(11-9-18)27(24,25)22-14-12-21(13-15-22)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3/p+1