1,4-dimethylbenzene; 2-[1-oxidanidyl-3-(phenylmethyl)-4-sulfonyl-piperazine-1,4-diium-1-yl]hexanoic acid

Systemtic Name: 1,4-dimethylbenzene; 2-[1-oxidanidyl-3-(phenylmethyl)-4-sulfonyl-piperazine-1,4-diium-1-yl]hexanoic acid Openeye Name: 2-(3-benzyl-1-oxido-4-sulfonyl-piperazine-1,4-diium-1-yl)hexanoic acid; p-xylene CAS Name: 2-[1-oxido-3-(phenylmethyl)-4-sulfonyl-1-piperazine-1,4-diiumyl]hexanoic acid; 1,4-xylene IUPAC Name: 2-(3-benzyl-1-oxido-4-sulfonylpiperazine-1,4-diium-1-yl)hexanoic acid; 1,4-xylene Traditional Name: 2-(3-benzyl-1-oxido-4-sulfonyl-piperazine-1,4-diium-1-yl)hexanoic acid; p-xylene Formula: C25H35N2O5S+ MolecularWeight: 475.6208

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)O)[N+]1(CC[N+](=S(=O)=O)C(C1)CC2=CC=CC=C2)[O-].CC1=CC=C(C=C1)C

Isomeric SMILES

CCCCC(C(=O)O)[N+]1(CC[N+](=S(=O)=O)C(C1)CC2=CC=CC=C2)[O-].CC1=CC=C(C=C1)C

InChI

InChI=1S/C17H24N2O5S.C8H10/c1-2-3-9-16(17(20)21)19(22)11-10-18(25(23)24)15(13-19)12-14-7-5-4-6-8-14;1-7-3-5-8(2)6-4-7/h4-8,15-16H,2-3,9-13H2,1H3;3-6H,1-2H3/p+1