methyl 4-[[4-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate

Systemtic Name: methyl 4-[[4-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: methyl 4-[[4-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxo-ethyl]piperazin-4-ium-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-[2-(4-methyl-1-piperazin-4-iumyl)-2-oxoethyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]piperazin-4-ium-1-carbothioyl]amino]benzoate Traditional Name: 4-[[4-[2-keto-2-(4-methylpiperazin-4-ium-1-yl)ethyl]piperazin-4-ium-1-carbothioyl]amino]benzoic acid methyl ester Formula: C20H31N5O3S+2 MolecularWeight: 421.55684

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=S)NC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

C[NH+]1CCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=S)NC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C20H29N5O3S/c1-22-7-11-24(12-8-22)18(26)15-23-9-13-25(14-10-23)20(29)21-17-5-3-16(4-6-17)19(27)28-2/h3-6H,7-15H2,1-2H3,(H,21,29)/p+2