methyl 6-[[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]hexanoate

Systemtic Name: methyl 6-[[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]hexanoate Openeye Name: methyl 6-[[4-(o-tolylmethyl)piperazin-4-ium-1-carbothioyl]amino]hexanoate CAS Name: 6-[[[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate Traditional Name: 6-[[4-(2-methylbenzyl)piperazin-4-ium-1-carbothioyl]amino]hexanoic acid methyl ester Formula: C20H32N3O2S+ MolecularWeight: 378.55198

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=S)NCCCCCC(=O)OC

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=S)NCCCCCC(=O)OC

InChI

InChI=1S/C20H31N3O2S/c1-17-8-5-6-9-18(17)16-22-12-14-23(15-13-22)20(26)21-11-7-3-4-10-19(24)25-2/h5-6,8-9H,3-4,7,10-16H2,1-2H3,(H,21,26)/p+1