methyl 6-[[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]hexanoate

Systemtic Name: methyl 6-[[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]hexanoate Openeye Name: methyl 6-[[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate CAS Name: 6-[[[4-[(2-methoxy-5-methylphenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate Traditional Name: 6-[[4-(2-methoxy-5-methyl-benzyl)piperazin-4-ium-1-carbothioyl]amino]hexanoic acid methyl ester Formula: C21H34N3O3S+ MolecularWeight: 408.57796

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H33N3O3S/c1-17-8-9-19(26-2)18(15-17)16-23-11-13-24(14-12-23)21(28)22-10-6-4-5-7-20(25)27-3/h8-9,15H,4-7,10-14,16H2,1-3H3,(H,22,28)/p+1