1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium

Systemtic Name: 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium Openeye Name: 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium CAS Name: 1-[[4-(methylthio)phenyl]methyl]-4-(2-pyridin-1-iumylmethyl)piperazine-1,4-diium IUPAC Name: 1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium Traditional Name: 1-[4-(methylthio)benzyl]-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium Formula: C18H26N3S+3 MolecularWeight: 316.48414

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C[NH+]2CC[NH+](CC2)CC3=CC=CC=[NH+]3

Isomeric SMILES

CSC1=CC=C(C=C1)C[NH+]2CC[NH+](CC2)CC3=CC=CC=[NH+]3

InChI

InChI=1S/C18H23N3S/c1-22-18-7-5-16(6-8-18)14-20-10-12-21(13-11-20)15-17-4-2-3-9-19-17/h2-9H,10-15H2,1H3/p+3