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

Systemtic Name: methyl 6-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]hexanoate Openeye Name: methyl 6-[[4-[(4-isopropylphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate CAS Name: 6-[[[4-[(4-propan-2-ylphenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate Traditional Name: 6-[[4-(4-isopropylbenzyl)piperazin-4-ium-1-carbothioyl]amino]hexanoic acid methyl ester Formula: C22H36N3O2S+ MolecularWeight: 406.60514

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H35N3O2S/c1-18(2)20-10-8-19(9-11-20)17-24-13-15-25(16-14-24)22(28)23-12-6-4-5-7-21(26)27-3/h8-11,18H,4-7,12-17H2,1-3H3,(H,23,28)/p+1