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

Systemtic Name: 1-methylpiperazine; 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; 1-methylpiperazine CAS Name: 1-methylpiperazine; 2-[1-oxido-3-(phenylmethyl)-4-sulfonyl-1-piperazine-1,4-diiumyl]hexanoic acid IUPAC Name: 2-(3-benzyl-1-oxido-4-sulfonylpiperazine-1,4-diium-1-yl)hexanoic acid; 1-methylpiperazine Traditional Name: 2-(3-benzyl-1-oxido-4-sulfonyl-piperazine-1,4-diium-1-yl)hexanoic acid; 1-methylpiperazine Formula: C22H37N4O5S+ MolecularWeight: 469.61798

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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-].CN1CCNCC1

Isomeric SMILES

CCCCC(C(=O)O)[N+]1(CC[N+](=S(=O)=O)C(C1)CC2=CC=CC=C2)[O-].CN1CCNCC1

InChI

InChI=1S/C17H24N2O5S.C5H12N2/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;1-7-4-2-6-3-5-7/h4-8,15-16H,2-3,9-13H2,1H3;6H,2-5H2,1H3/p+1