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

Systemtic Name: methyl 4-[[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]butanoate Openeye Name: methyl 4-[[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]butanoate CAS Name: 4-[[[4-[(4-methoxyphenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]butanoate Traditional Name: 4-[(4-p-anisylpiperazin-4-ium-1-carbothioyl)amino]butyric acid methyl ester Formula: C18H28N3O3S+ MolecularWeight: 366.49822

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H27N3O3S/c1-23-16-7-5-15(6-8-16)14-20-10-12-21(13-11-20)18(25)19-9-3-4-17(22)24-2/h5-8H,3-4,9-14H2,1-2H3,(H,19,25)/p+1