methyl-[(4-methylsulfanylphenyl)methyl]-[3-oxidanylidene-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]azanium

Systemtic Name: methyl-[(4-methylsulfanylphenyl)methyl]-[3-oxidanylidene-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]azanium Openeye Name: methyl-[(4-methylsulfanylphenyl)methyl]-[3-oxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]ammonium CAS Name: methyl-[[4-(methylthio)phenyl]methyl]-[3-oxo-3-[4-(2-pyridin-1-iumyl)-1-piperazinyl]propyl]ammonium IUPAC Name: methyl-[(4-methylsulfanylphenyl)methyl]-[3-oxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]azanium Traditional Name: [3-keto-3-(4-pyridin-1-ium-2-ylpiperazino)propyl]-methyl-[4-(methylthio)benzyl]ammonium Formula: C21H30N4OS+2 MolecularWeight: 386.5541

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CCC(=O)N1CCN(CC1)C2=CC=CC=[NH+]2)CC3=CC=C(C=C3)SC

Isomeric SMILES

C[NH+](CCC(=O)N1CCN(CC1)C2=CC=CC=[NH+]2)CC3=CC=C(C=C3)SC

InChI

InChI=1S/C21H28N4OS/c1-23(17-18-6-8-19(27-2)9-7-18)12-10-21(26)25-15-13-24(14-16-25)20-5-3-4-11-22-20/h3-9,11H,10,12-17H2,1-2H3/p+2