[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl] 4-methyl-N-phenyl-piperazin-4-ium-1-carboximidothioate

Systemtic Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl] 4-methyl-N-phenyl-piperazin-4-ium-1-carboximidothioate Openeye Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl] 4-methyl-N-phenyl-piperazin-4-ium-1-carboximidothioate CAS Name: 4-methyl-N-phenyl-1-piperazin-4-iumcarboximidothioic acid [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate Traditional Name: 4-methyl-N-phenyl-piperazin-4-ium-1-carboximidothioic acid [2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl] ester Formula: C21H25N4O3S+ MolecularWeight: 413.5132

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C(=NC2=CC=CC=C2)SCC(=O)NC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C[NH+]1CCN(CC1)C(=NC2=CC=CC=C2)SCC(=O)NC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H24N4O3S/c1-24-9-11-25(12-10-24)21(23-16-5-3-2-4-6-16)29-14-20(26)22-17-7-8-18-19(13-17)28-15-27-18/h2-8,13H,9-12,14-15H2,1H3,(H,22,26)/p+1