1-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]-2-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanyl-ethanone

Systemtic Name: 1-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]-2-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanyl-ethanone Openeye Name: 1-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]sulfanyl]ethanone CAS Name: 1-[2,5-dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-[[5-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-2-pyridinyl]thio]ethanone IUPAC Name: 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanylethanone Traditional Name: 1-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]thio]ethanone Formula: C25H31N4O3S2+ MolecularWeight: 499.66864

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CSC3=NC=C(C=C3)S(=O)(=O)N4CC[NH+](CC4)C

Isomeric SMILES

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CSC3=NC=C(C=C3)S(=O)(=O)N4CC[NH+](CC4)C

InChI

InChI=1S/C25H30N4O3S2/c1-19-15-23(20(2)29(19)17-21-7-5-4-6-8-21)24(30)18-33-25-10-9-22(16-26-25)34(31,32)28-13-11-27(3)12-14-28/h4-10,15-16H,11-14,17-18H2,1-3H3/p+1