4-methylbenzenesulfonate; 1-(4-methylpiperazine-1,4-diium-1-yl)-3-phenoxy-propan-2-ol

Systemtic Name: 4-methylbenzenesulfonate; 1-(4-methylpiperazine-1,4-diium-1-yl)-3-phenoxy-propan-2-ol Openeye Name: 4-methylbenzenesulfonate; 1-(4-methylpiperazine-1,4-diium-1-yl)-3-phenoxy-propan-2-ol CAS Name: 4-methylbenzenesulfonate; 1-(4-methyl-1-piperazine-1,4-diiumyl)-3-phenoxy-2-propanol IUPAC Name: 4-methylbenzenesulfonate; 1-(4-methylpiperazine-1,4-diium-1-yl)-3-phenoxypropan-2-ol Traditional Name: 1-(4-methylpiperazine-1,4-diium-1-yl)-3-phenoxy-propan-2-ol ditosylate Formula: C28H38N2O8S2 MolecularWeight: 594.73992

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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-].C[NH+]1CC[NH+](CC1)CC(COC2=CC=CC=C2)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[NH+]1CC[NH+](CC1)CC(COC2=CC=CC=C2)O

InChI

InChI=1S/C14H22N2O2.2C7H8O3S/c1-15-7-9-16(10-8-15)11-13(17)12-18-14-5-3-2-4-6-14;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-6,13,17H,7-12H2,1H3;2*2-5H,1H3,(H,8,9,10)