methyl 6-[[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]hexanoate

Systemtic Name: methyl 6-[[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]hexanoate Openeye Name: methyl 6-[[4-(m-tolylmethyl)piperazin-4-ium-1-carbothioyl]amino]hexanoate CAS Name: 6-[[[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate Traditional Name: 6-[[4-(3-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=C1)C[NH+]2CCN(CC2)C(=S)NCCCCCC(=O)OC

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=S)NCCCCCC(=O)OC

InChI

InChI=1S/C20H31N3O2S/c1-17-7-6-8-18(15-17)16-22-11-13-23(14-12-22)20(26)21-10-5-3-4-9-19(24)25-2/h6-8,15H,3-5,9-14,16H2,1-2H3,(H,21,26)/p+1