[2-[[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]amino]-2-oxidanylidene-ethyl] 4-methylpiperazin-4-ium-1-carbodithioate

Systemtic Name: [2-[[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]amino]-2-oxidanylidene-ethyl] 4-methylpiperazin-4-ium-1-carbodithioate Openeye Name: [2-[[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]amino]-2-oxo-ethyl] 4-methylpiperazin-4-ium-1-carbodithioate CAS Name: 4-methyl-1-piperazin-4-iumcarbodithioic acid [2-[[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate Traditional Name: 4-methylpiperazin-4-ium-1-carbodithioic acid [2-keto-2-[[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]amino]ethyl] ester Formula: C24H28N5OS2+ MolecularWeight: 466.64202

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=CC=CC=C2N=C(C1C3=CC=CC=C3)NC(=O)CSC(=S)N4CC[NH+](CC4)C

Isomeric SMILES

CC1=NC2=CC=CC=C2N=C([C@@H]1C3=CC=CC=C3)NC(=O)CSC(=S)N4CC[NH+](CC4)C

InChI

InChI=1S/C24H27N5OS2/c1-17-22(18-8-4-3-5-9-18)23(26-20-11-7-6-10-19(20)25-17)27-21(30)16-32-24(31)29-14-12-28(2)13-15-29/h3-11,22H,12-16H2,1-2H3,(H,26,27,30)/p+1/t22-/m0/s1