methyl 6-[[5-chloranyl-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]carbamothioylamino]hexanoate

Systemtic Name: methyl 6-[[5-chloranyl-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]carbamothioylamino]hexanoate Openeye Name: methyl 6-[[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]carbamothioylamino]hexanoate CAS Name: 6-[[[5-chloro-2-(4-ethyl-1-piperazin-4-iumyl)anilino]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]carbamothioylamino]hexanoate Traditional Name: 6-[[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]thiocarbamoylamino]hexanoic acid methyl ester Formula: C20H32ClN4O2S+ MolecularWeight: 428.01168

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)Cl)NC(=S)NCCCCCC(=O)OC

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)Cl)NC(=S)NCCCCCC(=O)OC

InChI

InChI=1S/C20H31ClN4O2S/c1-3-24-11-13-25(14-12-24)18-9-8-16(21)15-17(18)23-20(28)22-10-6-4-5-7-19(26)27-2/h8-9,15H,3-7,10-14H2,1-2H3,(H2,22,23,28)/p+1