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

Systemtic Name: methyl 6-[[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]hexanoate Openeye Name: methyl 6-[[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate CAS Name: 6-[[[4-[(4-methoxyphenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate Traditional Name: 6-[(4-p-anisylpiperazin-4-ium-1-carbothioyl)amino]hexanoic acid methyl ester Formula: C20H32N3O3S+ MolecularWeight: 394.55138

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=S)NCCCCCC(=O)OC

Isomeric SMILES

COC1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=S)NCCCCCC(=O)OC

InChI

InChI=1S/C20H31N3O3S/c1-25-18-9-7-17(8-10-18)16-22-12-14-23(15-13-22)20(27)21-11-5-3-4-6-19(24)26-2/h7-10H,3-6,11-16H2,1-2H3,(H,21,27)/p+1