1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium; 4-methylbenzenesulfonate

Systemtic Name: 1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium; 4-methylbenzenesulfonate Openeye Name: 1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium; 4-methylbenzenesulfonate CAS Name: 1-dodecyl-2-[3-(1-dodecyl-2-pyridin-1-iumyl)propyl]pyridin-1-ium; 4-methylbenzenesulfonate IUPAC Name: 1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium; 4-methylbenzenesulfonate Traditional Name: 1-lauryl-2-[3-(1-laurylpyridin-1-ium-2-yl)propyl]pyridin-1-ium ditosylate Formula: C51H78N2O6S2 MolecularWeight: 879.30482

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC[N+]1=CC=CC=C1CCCC2=CC=CC=[N+]2CCCCCCCCCCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCC[N+]1=CC=CC=C1CCCC2=CC=CC=[N+]2CCCCCCCCCCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C37H64N2.2C7H8O3S/c1-3-5-7-9-11-13-15-17-19-23-32-38-34-25-21-28-36(38)30-27-31-37-29-22-26-35-39(37)33-24-20-18-16-14-12-10-8-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h21-22,25-26,28-29,34-35H,3-20,23-24,27,30-33H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2