4-methylbenzenesulfonate; 1,1,4-trimethyl-4-[2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)ethylsulfanylmethyl]piperazine-1,4-diium

Systemtic Name: 4-methylbenzenesulfonate; 1,1,4-trimethyl-4-[2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)ethylsulfanylmethyl]piperazine-1,4-diium Openeye Name: 4-methylbenzenesulfonate; 1,1,4-trimethyl-4-[2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)ethylsulfanylmethyl]piperazine-1,4-diium CAS Name: 4-methylbenzenesulfonate; 1,1,4-trimethyl-4-[[2-(1,4,4-trimethyl-1-piperazine-1,4-diiumyl)ethylthio]methyl]piperazine-1,4-diium IUPAC Name: 4-methylbenzenesulfonate; 1,1,4-trimethyl-4-[2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)ethylsulfanylmethyl]piperazine-1,4-diium Traditional Name: 1,1,4-trimethyl-4-[[2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)ethylthio]methyl]piperazine-1,4-diium tetratosylate Formula: C45H68N4O12S5 MolecularWeight: 1017.36602

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1(CC[N+](CC1)(C)CCSC[N+]2(CC[N+](CC2)(C)C)C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1(CC[N+](CC1)(C)CCSC[N+]2(CC[N+](CC2)(C)C)C)C

InChI

InChI=1S/C17H40N4S.4C7H8O3S/c1-18(2)7-11-20(5,12-8-18)15-16-22-17-21(6)13-9-19(3,4)10-14-21;4*1-6-2-4-7(5-3-6)11(8,9)10/h7-17H2,1-6H3;4*2-5H,1H3,(H,8,9,10)/q+4;;;;/p-4